2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone

C14H17Cl2NO — CID 43227244

IUPAC2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO/c15-11-5-6-13(16)12(9-11)14(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyZBYXRTWHWKMVDP-UHFFFAOYSA-N
MW286.20 g/mol
LogP4.05
Rot. Bonds3

About 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone

2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone (PubChem CID 43227244) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
PubChem CID43227244
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
SMILESO=C(CN1CCCCCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO/c15-11-5-6-13(16)12(9-11)14(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2
InChIKeyZBYXRTWHWKMVDP-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-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 55210788
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43227260
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
1-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 43228705
1-(2,5-dichlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794680
1-(2,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;hydrochloride
CID 45052844
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 122431039

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone (CID 43227244) is 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone is O=C(CN1CCCCCC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone?
The InChIKey is ZBYXRTWHWKMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-11-5-6-13(16)12(9-11)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-(2,5-dichlorophenyl)ethanone?
2-(azepan-1-yl)-1-(2,5-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-(2,5-dichlorophenyl)ethanone is sourced from PubChem (CID 43227244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).