3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide

C18H27ClN2O — CID 121146730

IUPAC3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O/c1-3-17(4-2)20-18(22)21-12-6-5-7-15(13-21)14-8-10-16(19)11-9-14/h8-11,15,17H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyBGUHYDPBJUMZMS-UHFFFAOYSA-N
MW322.88 g/mol
LogP4.81
Rot. Bonds4

About 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide

3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide (PubChem CID 121146730) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
PubChem CID121146730
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O/c1-3-17(4-2)20-18(22)21-12-6-5-7-15(13-21)14-8-10-16(19)11-9-14/h8-11,15,17H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyBGUHYDPBJUMZMS-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
(3S)-N-(1-acetylpiperidin-4-yl)-3-(4-chlorophenyl)piperidine-1-carboxamide
CID 126433474
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
CID 121146736
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide (CID 121146730) is 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide is CCC(CC)NC(=O)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide?
The InChIKey is BGUHYDPBJUMZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-3-17(4-2)20-18(22)21-12-6-5-7-15(13-21)14-8-10-16(19)11-9-14/h8-11,15,17H,3-7,12-13H2,1-2H3,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide?
3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide has a molecular weight of 322.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide is sourced from PubChem (CID 121146730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).