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

C14H17Cl2NO — CID 116582482

IUPAC1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1CCCCCN1
InChIInChI=1S/C14H17Cl2NO/c15-11-6-5-10(12(16)9-11)8-14(18)13-4-2-1-3-7-17-13/h5-6,9,13,17H,1-4,7-8H2
InChIKeyHUQJXTWIXHJXIZ-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.64
Rot. Bonds3

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

1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone (PubChem CID 116582482) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
PubChem CID116582482
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1CCCCCN1
InChIInChI=1S/C14H17Cl2NO/c15-11-6-5-10(12(16)9-11)8-14(18)13-4-2-1-3-7-17-13/h5-6,9,13,17H,1-4,7-8H2
InChIKeyHUQJXTWIXHJXIZ-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609447
(2R)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93369186
2-(2,5-difluorophenyl)-1-piperidin-2-ylethanone
CID 116547766
N-[1-(2,4-dichlorophenyl)propan-2-yl]piperidine-2-carboxamide
CID 119308681
2-(2,3-dichlorophenyl)-1-pyrrolidin-2-ylethanone
CID 107311274
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
2-(6-chloro-1H-benzimidazol-2-yl)-1-[(2S)-piperidin-2-yl]ethanone;hydrochloride
CID 159456574
2-(2,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509719
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
2-(2,4-dichlorophenyl)-1-(thiolan-2-yl)ethanone
CID 80621705
2-(2,5-dimethylphenyl)-1-piperidin-2-ylethanone
CID 116547886
2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
CID 79538236

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone (CID 116582482) is 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone?
The InChIKey is HUQJXTWIXHJXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-11-6-5-10(12(16)9-11)8-14(18)13-4-2-1-3-7-17-13/h5-6,9,13,17H,1-4,7-8H2.
What are the key properties of 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone?
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 286.20 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 116582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).