1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone

C14H17Cl2NO — CID 60629303

IUPAC1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyLHDZKTZSXZCNJL-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.94
Rot. Bonds2

About 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone

1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone (PubChem CID 60629303) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
PubChem CID60629303
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyLHDZKTZSXZCNJL-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone (CID 60629303) is 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is LHDZKTZSXZCNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone?
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 286.20 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 60629303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).