1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone

C16H22ClNO3 — CID 62225750

IUPAC1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
SMILESCOc1cccc(C(Cl)C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C16H22ClNO3/c1-20-13-9-7-8-12(15(13)21-2)14(17)16(19)18-10-5-3-4-6-11-18/h7-9,14H,3-6,10-11H2,1-2H3
InChIKeyHOMWKMRKOKAZEA-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.39
Rot. Bonds4

About 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone

1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone (PubChem CID 62225750) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
PubChem CID62225750
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
SMILESCOc1cccc(C(Cl)C(=O)N2CCCCCC2)c1OC
InChIInChI=1S/C16H22ClNO3/c1-20-13-9-7-8-12(15(13)21-2)14(17)16(19)18-10-5-3-4-6-11-18/h7-9,14H,3-6,10-11H2,1-2H3
InChIKeyHOMWKMRKOKAZEA-UHFFFAOYSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423169
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
2,6-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 110348628
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
CID 62226867
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone (CID 62225750) is 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone is COc1cccc(C(Cl)C(=O)N2CCCCCC2)c1OC.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone?
The InChIKey is HOMWKMRKOKAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-13-9-7-8-12(15(13)21-2)14(17)16(19)18-10-5-3-4-6-11-18/h7-9,14H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone has a molecular weight of 311.81 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone is sourced from PubChem (CID 62225750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).