6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide

C23H31N3O — CID 112837376

IUPAC6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCN(CCCCc1ccccc1)C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H31N3O/c1-25(16-10-7-13-20-11-5-4-6-12-20)23(27)21-14-15-22(24-19-21)26-17-8-2-3-9-18-26/h4-6,11-12,14-15,19H,2-3,7-10,13,16-18H2,1H3
InChIKeyMPTFLVCWXGLKJD-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.56
Rot. Bonds7

About 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide

6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide (PubChem CID 112837376) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
PubChem CID112837376
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCN(CCCCc1ccccc1)C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C23H31N3O/c1-25(16-10-7-13-20-11-5-4-6-12-20)23(27)21-14-15-22(24-19-21)26-17-8-2-3-9-18-26/h4-6,11-12,14-15,19H,2-3,7-10,13,16-18H2,1H3
InChIKeyMPTFLVCWXGLKJD-UHFFFAOYSA-N
XLogP4.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-6-(azepan-1-yl)-N-(2-phenylethyl)pyridine-3-carboxamide;dihydrochloride
CID 120884645
6-fluoro-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 63978971
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
2-[methyl-(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]propanoic acid
CID 119358653
5-(azepan-1-yl)-N-benzyl-N-methylpyrazine-2-carboxamide
CID 109281067
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 119136838
N-(4-hydroxyphenyl)-N-methyl-6-piperidin-1-ylpyridine-3-carboxamide
CID 84570217
N-methyl-6-(1-methylsulfonylpiperidin-4-yl)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 92623231
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055292
6-(azepan-1-yl)-N-[(3-ethyl-1,2-oxazol-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 136545370

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide (CID 112837376) is 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide is CN(CCCCc1ccccc1)C(=O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is MPTFLVCWXGLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-25(16-10-7-13-20-11-5-4-6-12-20)23(27)21-14-15-22(24-19-21)26-17-8-2-3-9-18-26/h4-6,11-12,14-15,19H,2-3,7-10,13,16-18H2,1H3.
What are the key properties of 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide?
6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 112837376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).