3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide

C24H25ClN2O — CID 121146736

IUPAC3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
SMILESO=C(NCc1cccc2ccccc12)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN2O/c25-22-13-11-18(12-14-22)21-7-3-4-15-27(17-21)24(28)26-16-20-9-5-8-19-6-1-2-10-23(19)20/h1-2,5-6,8-14,21H,3-4,7,15-17H2,(H,26,28)
InChIKeyVXXHLJRLLMBAFF-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.97
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide

3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide (PubChem CID 121146736) has the molecular formula C24H25ClN2O and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
PubChem CID121146736
Molecular FormulaC24H25ClN2O
Molecular Weight392.93 g/mol
Exact Mass392.17
IUPAC Name3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
SMILESO=C(NCc1cccc2ccccc12)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN2O/c25-22-13-11-18(12-14-22)21-7-3-4-15-27(17-21)24(28)26-16-20-9-5-8-19-6-1-2-10-23(19)20/h1-2,5-6,8-14,21H,3-4,7,15-17H2,(H,26,28)
InChIKeyVXXHLJRLLMBAFF-UHFFFAOYSA-N
XLogP5.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
N-[(4-chlorophenyl)methyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 50804112
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
(3S)-3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 95342259
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 90641714
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide (CID 121146736) is 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide is O=C(NCc1cccc2ccccc12)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide?
The InChIKey is VXXHLJRLLMBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O/c25-22-13-11-18(12-14-22)21-7-3-4-15-27(17-21)24(28)26-16-20-9-5-8-19-6-1-2-10-23(19)20/h1-2,5-6,8-14,21H,3-4,7,15-17H2,(H,26,28).
What are the key properties of 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide?
3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide has a molecular weight of 392.93 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 121146736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).