2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

C20H25N3O — CID 84576958

IUPAC2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2N2CCCCCC2)cc1
InChIInChI=1S/C20H25N3O/c1-16-8-10-17(11-9-16)15-22-20(24)18-7-6-12-21-19(18)23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,24)
InChIKeyAITYDSWUCZNVRN-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.70
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 84576958) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
PubChem CID84576958
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cccnc2N2CCCCCC2)cc1
InChIInChI=1S/C20H25N3O/c1-16-8-10-17(11-9-16)15-22-20(24)18-7-6-12-21-19(18)23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,24)
InChIKeyAITYDSWUCZNVRN-UHFFFAOYSA-N
XLogP3.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699
N-ethyl-2-piperidin-1-ylpyridine-3-carboxamide
CID 47231439
2-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 17482313
N-[2-(3-methylphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60611627
2-morpholin-4-yl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25486327
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51115815
4-methyl-N-[(4-methylphenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505324
N-(2-aminoethyl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 119383900
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 3417086
2-piperidin-1-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-3-carboxamide
CID 47080290
2-pyrrolidin-1-yl-N-(2H-triazol-4-ylmethyl)pyridine-3-carboxamide
CID 75512496
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylquinazoline-2-carboxamide
CID 46349736

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide (CID 84576958) is 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cccnc2N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is AITYDSWUCZNVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-8-10-17(11-9-16)15-22-20(24)18-7-6-12-21-19(18)23-13-4-2-3-5-14-23/h6-12H,2-5,13-15H2,1H3,(H,22,24).
What are the key properties of 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide?
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 84576958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).