N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide

Details

• Internal ID: 0592cb3f-a906-4cfe-bb16-5a53bf6bbd4b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Halopyridines > 2-halopyridines
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
• InChI: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
• InChI Key: WCXDHFDTOYPNIE-UHFFFAOYSA-N
• Popularity: 2,223 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁ClN₄
• Molecular Weight: 222.67 g/mol
• Exact Mass: 222.0672241 g/mol
• Topological Polar Surface Area (TPSA): 52.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
• DTXSID901015148
• RefChem:1090707
• DTXCID8014300
• Acetamiprid
• 135410-20-7
• Intruder
• Mospilan
• Assail
• Piorun
• Stonkat
• Prize
• N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
• Acetamiprid [ISO]
• (E)-N-((6-Chloropyridin-3-yl)methyl)-N'-cyano-N-methylacetimidamide
• NI 25
• (E)-acetamiprid
• (Z)-acetamiprid
• MFCD06201842
• Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methyl-,(1E)-
• NI-25
• Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methyl-, (1E)-
• Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-, (E)-
• DTXSID0034300
• CHEBI:39164
• (E)-N-(6-Chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine
• N-((6-Chloropyridin-3-yl)methyl)-N'-cyano-N-methylacetimidamide
• 5HL5N372P0
• TD-2472
• TD-2480
• N-[(6-chloro-3-pyridyl)methyl]-N'-cyano-N-methyl-acetamidine
• (1E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
• (1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
• Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-, (1E)-
• Gazelle SG
• (1E)-N-[(6-CHLORO-3-PYRIDINYL)METHYL]-N'-CYANO-N-METHYLETHANIMIDAMIDE
• (E)-N(sup 1)-((6-chloro-3-pyridyl)methyl)-N(sup 2)-cyano-N(sup 1)-methylacetamidine
• Mospilan 20SP
• NFK 17
• HSDB 7274
• ADA 06200
• TD 2472
• TD 2480
• Acetamipride
• UNII-5HL5N372P0
• CCRIS 9238
• TD 2472-01
• (E/Z)-Acetamiprid
• PROFIL
• TRI-STAR
• BY 102960
• ACETAMIPRID [MI]
• ACETAMIPRID [HSDB]
• SCHEMBL26296
• SCHEMBL237310
• CHEMBL265941
• NFK-17
• orb1308697
• orb3025961
• CHEMBL3185634
• DTXCID7032422
• SCHEMBL13448458
• SCHEMBL29352485
• SCHEMBL29364947
• CHEBI:39163
• CHEBI:39165
• N-(6-Chloro-3-pyridylmethyl)-N-cyano-N-methylacetamidine
• 66 - Neonicotinoids in groundwater
• MSK20297
• Tox21_301046
• ADA-06200
• BDBM50486223
• Ethanimidamide, N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methyl-
• AKOS015891945
• AKOS015964740
• AKOS030228384
• EBC-611366
• FA16947
• NCGC00163881-01
• NCGC00163881-02
• NCGC00163881-03
• NCGC00254948-01
• AS-12113
• SY317431
• Acetamiprid 10 microg/mL in Ethyl acetate
• DB-042287
• CAS-135410-20-7
• CS-0166829
• NS00000453
• NS00117944
• TD-2472-01
• Acetamiprid, PESTANAL(R), analytical standard
• C18507
• EN300-6730808
• EN300-6732053
• 410A207
• Q421598
• Q27119764
• (E)-N-(6-Chloro-3-pyridylmethyl)-N'-cyano-N-methylacetamidine
• (e)-n1-[(6-chloro-3-pyridyl)methyl]-n2-cyano-n1-methylacetamidine
• (1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
• (E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
• (Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
• N-[(6-Chloro-3-pyridinyl)methyl]-Na(2)-cyano-N-methylethanimidamide
• (1E)-N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;ADA 06200;Assail
• (E)-N^1^-[(6-Chloropyridin-3-yl)methyl]-N^2^-cyano-N^1^-methylacetamidine
• N-[(6-Chloro-3-pyridyl)methyl]-N inverted exclamation mark -cyano-N-methylacetimidamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	+	0.4930	49.30%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6794	67.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6771	67.71%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.7867	78.67%
CYP3A4 substrate	+	0.5862	58.62%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.7083	70.83%
CYP2D6 inhibition	-	0.7551	75.51%
CYP1A2 inhibition	-	0.6681	66.81%
CYP2C8 inhibition	-	0.5982	59.82%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9617	96.17%
Eye irritation	-	0.7415	74.15%
Skin irritation	-	0.6114	61.14%
Skin corrosion	-	0.7580	75.80%
Ames mutagenesis	-	0.5578	55.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4138	41.38%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6679	66.79%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6242	62.42%
Acute Oral Toxicity (c)	II	0.5081	50.81%
Estrogen receptor binding	-	0.7984	79.84%
Androgen receptor binding	-	0.9040	90.40%
Thyroid receptor binding	-	0.8319	83.19%
Glucocorticoid receptor binding	+	0.5675	56.75%
Aromatase binding	+	0.6577	65.77%
PPAR gamma	-	0.7902	79.02%
Honey bee toxicity	+	0.9768	97.68%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.5522	55.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.69%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.95%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	86.67%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.44%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.34%	89.34%
CHEMBL2535	P11166	Glucose transporter	84.34%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.78%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.59%	96.25%
CHEMBL2039	P27338	Monoamine oxidase B	82.07%	92.51%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.95%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.59%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.07%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.90%	94.62%
CHEMBL226	P30542	Adenosine A1 receptor	80.77%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 213021
• LOTUS: LTS0000892
• wikiData: Q105302152