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

C14H17Cl2NO — CID 43219228

IUPAC2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyIBFLLWVAIRZVRI-UHFFFAOYSA-N
MW286.20 g/mol
LogP4.05
Rot. Bonds3

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

2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 43219228) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID43219228
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CN1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyIBFLLWVAIRZVRI-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223621
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3,4-dichlorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107393620
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
4-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64693041
1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
CID 154989452
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
1-(8-chloroquinoxalin-6-yl)-2-piperidin-1-ylethanone
CID 134292411
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
1-(3,4-dichlorophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207252
2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
CID 21327084
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone (CID 43219228) is 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone is O=C(CN1CCCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is IBFLLWVAIRZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-12-6-5-11(9-13(12)16)14(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone?
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 286.20 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 43219228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).