3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C16H22ClNO2 — CID 121146937

IUPAC3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)CCCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-20-15-7-5-13(6-8-15)14-4-2-3-11-18(12-14)16(19)9-10-17/h5-8,14H,2-4,9-12H2,1H3
InChIKeyONMDSJUPVXBUDK-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.42
Rot. Bonds4

About 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 121146937) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID121146937
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCN(C(=O)CCCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-20-15-7-5-13(6-8-15)14-4-2-3-11-18(12-14)16(19)9-10-17/h5-8,14H,2-4,9-12H2,1H3
InChIKeyONMDSJUPVXBUDK-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 121146937) is 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc(C2CCCCN(C(=O)CCCl)C2)cc1.
What is the InChIKey of 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is ONMDSJUPVXBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-20-15-7-5-13(6-8-15)14-4-2-3-11-18(12-14)16(19)9-10-17/h5-8,14H,2-4,9-12H2,1H3.
What are the key properties of 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 121146937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).