N-Ethylacetamide

Details

• Internal ID: 033dac10-8bee-41b7-be62-33834efc8395
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids
• IUPAC Name: N-ethylacetamide
• SMILES (Canonical): CCNC(=O)C
• SMILES (Isomeric): CCNC(=O)C
• InChI: InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
• InChI Key: PMDCZENCAXMSOU-UHFFFAOYSA-N
• Popularity: 92 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO
• Molecular Weight: 87.12 g/mol
• Exact Mass: 87.068413911 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 625-50-3
• Acetamide, N-ethyl-
• Acetamidoethane
• Ethylacetamide
• Acetoethylamide
• N-Acetylethylamine
• N-Aethylacetamid
• N-Aethylacetamid [German]
• N-Ethyl-acetamide
• EINECS 210-896-7
• NSC 406307
• BRN 0969292
• AI3-02181
• M9Y95ZE6J9
• MFCD00009029
• NSC-406307
• 4-04-00-00347 (Beilstein Handbook Reference)
• N-ethylethanamide
• N-Ethylacetamide, 99%
• ETHYLACETAMIDE, N-
• UNII-M9Y95ZE6J9
• WLN: 2MV1
• DTXSID5060803
• CHEBI:87370
• AC2513
• NSC406307
• AKOS003857793
• CS-W011352
• LS-9523
• SY016499
• E0324
• FT-0632635
• C21404
• A868440
• Q27159564
• InChI=1/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6207	62.07%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9189	91.89%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9357	93.57%
CYP3A4 substrate	-	0.7671	76.71%
CYP2C9 substrate	-	0.6179	61.79%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.9893	98.93%
CYP2C9 inhibition	-	0.8491	84.91%
CYP2C19 inhibition	-	0.8888	88.88%
CYP2D6 inhibition	-	0.9655	96.55%
CYP1A2 inhibition	-	0.7028	70.28%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.6019	60.19%
Eye corrosion	+	0.9229	92.29%
Eye irritation	+	0.9761	97.61%
Skin irritation	-	0.5594	55.94%
Skin corrosion	-	0.9014	90.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8500	85.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6353	63.53%
Acute Oral Toxicity (c)	III	0.6044	60.44%
Estrogen receptor binding	-	0.9652	96.52%
Androgen receptor binding	-	0.9238	92.38%
Thyroid receptor binding	-	0.8832	88.32%
Glucocorticoid receptor binding	-	0.9631	96.31%
Aromatase binding	-	0.9171	91.71%
PPAR gamma	-	0.9537	95.37%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.8735	87.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	90.82%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	90.70%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.54%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.68%	94.33%

Plants that contains it

• Camellia sinensis
• Vitis vinifera
• Ziziphus jujuba

Cross-Links

• PubChem: 12253
• NPASS: NPC268673
• LOTUS: LTS0249979
• wikiData: Q27159564