1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone

C20H28ClNO — CID 121146455

IUPAC1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H28ClNO/c21-19-11-9-17(10-12-19)18-8-4-5-13-22(15-18)20(23)14-16-6-2-1-3-7-16/h9-12,16,18H,1-8,13-15H2
InChIKeyQJKBJIBUXNRNFT-UHFFFAOYSA-N
MW333.90 g/mol
LogP5.41
Rot. Bonds3

About 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone

1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone (PubChem CID 121146455) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
PubChem CID121146455
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H28ClNO/c21-19-11-9-17(10-12-19)18-8-4-5-13-22(15-18)20(23)14-16-6-2-1-3-7-16/h9-12,16,18H,1-8,13-15H2
InChIKeyQJKBJIBUXNRNFT-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 121146584
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
2-amino-1-[3-(4-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 83541941
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone (CID 121146455) is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone?
The InChIKey is QJKBJIBUXNRNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO/c21-19-11-9-17(10-12-19)18-8-4-5-13-22(15-18)20(23)14-16-6-2-1-3-7-16/h9-12,16,18H,1-8,13-15H2.
What are the key properties of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone?
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone has a molecular weight of 333.90 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 121146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).