N,N,N',N'-Tetramethylsuccinamide

Details

• Internal ID: 5fece65e-16a0-464b-acd2-417f04e457cc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N,N,N',N'-tetramethylbutanediamide
• SMILES (Canonical): CN(C)C(=O)CCC(=O)N(C)C
• SMILES (Isomeric): CN(C)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3
• InChI Key: RCWUFNWXCIKHPC-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₂
• Molecular Weight: 172.22 g/mol
• Exact Mass: 172.121177757 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• N,N,N',N'-Tetramethylsuccinamide
• TETRAMETHYLSUCCINAMIDE
• M8NMC2G8MR
• EINECS 230-838-4
• TETRAMETHYL SUCCINAMIDE
• DTXSID00223570
• SUCCINAMIDE, N,N,N',N'-TETRAMETHYL-
• BUTANEDIAMIDE, N1,N1,N4,N4-TETRAMETHYL-
• RefChem:897366
• DTXCID30146061
• 230-838-4
• N,N,N',N'-tetramethylbutanediamide
• N,N,N',N'-Tetramethylsuccinyldiamide
• N,N,N,N-TETRAMETHYLSUCCINYLDIAMIDE
• UNII-M8NMC2G8MR
• Butanediamide, N,N,N',N'-tetramethyl-
• SCHEMBL1191256
• RCWUFNWXCIKHPC-UHFFFAOYSA-N
• MFCD00040478
• STK033652
• AKOS005381853
• BS-49170
• CS-0162953
• NS00037502
• E75877
• Q27283651

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9178	91.78%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6854	68.54%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9472	94.72%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.6561	65.61%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.9562	95.62%
CYP2C9 inhibition	-	0.9206	92.06%
CYP2C19 inhibition	-	0.9176	91.76%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.8979	89.79%
CYP2C8 inhibition	-	0.9986	99.86%
CYP inhibitory promiscuity	-	0.9817	98.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6985	69.85%
Eye corrosion	+	0.4647	46.47%
Eye irritation	+	0.8705	87.05%
Skin irritation	-	0.5424	54.24%
Skin corrosion	+	0.5515	55.15%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7277	72.77%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.9319	93.19%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7171	71.71%
Acute Oral Toxicity (c)	III	0.6293	62.93%
Estrogen receptor binding	-	0.7401	74.01%
Androgen receptor binding	-	0.8809	88.09%
Thyroid receptor binding	-	0.6826	68.26%
Glucocorticoid receptor binding	-	0.6189	61.89%
Aromatase binding	-	0.8001	80.01%
PPAR gamma	-	0.8189	81.89%
Honey bee toxicity	-	0.9173	91.73%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.9516	95.16%

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	94.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.89%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	80.22%	83.82%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 23752
• NPASS: NPC151663