3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid

C18H21N3O3 — CID 120537159

IUPAC3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(CNC(=O)c1ccc(N(C)c2ccccc2)nc1)CC(=O)O
InChIInChI=1S/C18H21N3O3/c1-13(10-17(22)23)11-20-18(24)14-8-9-16(19-12-14)21(2)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyKKTBUTLRFMBRRX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.69
Rot. Bonds7

About 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid

3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 120537159) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
PubChem CID120537159
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
SMILESCC(CNC(=O)c1ccc(N(C)c2ccccc2)nc1)CC(=O)O
InChIInChI=1S/C18H21N3O3/c1-13(10-17(22)23)11-20-18(24)14-8-9-16(19-12-14)21(2)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyKKTBUTLRFMBRRX-UHFFFAOYSA-N
XLogP2.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119368692
4-benzamido-3-methylbutanoic acid
CID 81064617
methyl 3-methyl-2-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]pentanoate
CID 112830437
N-[2-(dimethylamino)-1-phenylethyl]-6-(N-methylanilino)pyridine-3-carboxamide
CID 112830639
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
6-(N-methylanilino)pyridine-3-carboxylic acid
CID 16778360
N-(3-amino-2-methylpropyl)-6-(dimethylamino)pyridine-3-carboxamide
CID 119996612
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-6-(N-methylanilino)pyridine-3-carboxamide
CID 112830787
6-(N-methylanilino)-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109162323
4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-[methyl-[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119346931
4-methoxy-3-methyl-3-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 120532367

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid (CID 120537159) is 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid is CC(CNC(=O)c1ccc(N(C)c2ccccc2)nc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is KKTBUTLRFMBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13(10-17(22)23)11-20-18(24)14-8-9-16(19-12-14)21(2)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid?
3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).