1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone

C15H20ClNO2 — CID 110767076

IUPAC1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyCSMRXEKHIXWAMG-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.29
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone

1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 110767076) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID110767076
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyCSMRXEKHIXWAMG-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
8-[2-(3-chloro-4-methoxyphenyl)acetyl]-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911612
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805869
1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 84613825

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone (CID 110767076) is 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCCCC2)cc1Cl.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is CSMRXEKHIXWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone?
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 281.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 110767076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).