N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide

C21H27N3O2 — CID 46968682

IUPACN-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2CN2CCCCCC2)c(=O)n1C
InChIInChI=1S/C21H27N3O2/c1-16-11-12-18(21(26)23(16)2)20(25)22-19-10-6-5-9-17(19)15-24-13-7-3-4-8-14-24/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,22,25)
InChIKeyXMWQRYCPKKYSOE-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.32
Rot. Bonds4

About N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide

N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide (PubChem CID 46968682) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
PubChem CID46968682
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2CN2CCCCCC2)c(=O)n1C
InChIInChI=1S/C21H27N3O2/c1-16-11-12-18(21(26)23(16)2)20(25)22-19-10-6-5-9-17(19)15-24-13-7-3-4-8-14-24/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,22,25)
InChIKeyXMWQRYCPKKYSOE-UHFFFAOYSA-N
XLogP3.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4,6-trimethyl-2-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131943063
5-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]-1-propylpyrazole-4-carboxamide
CID 46968234
2,6-dimethyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-4-carboxamide
CID 131894977
2-bromo-N-[2-(pyrrolidin-1-ylmethyl)phenyl]furan-3-carboxamide
CID 106853302
5-fluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131894722
4-cyano-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrole-2-carboxamide
CID 131912405
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 131943076
(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 72854718
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325
N-(2,6-dimethylphenyl)-2-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 12806265
1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
CID 72892403

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide (CID 46968682) is N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccccc2CN2CCCCCC2)c(=O)n1C.
What is the InChIKey of N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide?
The InChIKey is XMWQRYCPKKYSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-11-12-18(21(26)23(16)2)20(25)22-19-10-6-5-9-17(19)15-24-13-7-3-4-8-14-24/h5-6,9-12H,3-4,7-8,13-15H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide?
N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 46968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).