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

C14H17Cl2NO — CID 79538236

IUPAC2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(CC1CCCCCN1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,17H,1-4,7,9H2
InChIKeyMNHJIKJFRXDZOA-UHFFFAOYSA-N
MW286.20 g/mol
LogP4.10
Rot. Bonds3

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

2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone (PubChem CID 79538236) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
PubChem CID79538236
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESO=C(CC1CCCCCN1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,17H,1-4,7,9H2
InChIKeyMNHJIKJFRXDZOA-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
CID 114239637
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
2-(azocan-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114239619
1-(2-hydroxyphenyl)-2-piperidin-2-ylethanone
CID 84684796
1-(5-chloro-1-benzofuran-2-yl)-2-pyrrolidin-2-ylethanone
CID 114736387
2-cyclohexylsulfonyl-1-(2,4-dichlorophenyl)ethanone
CID 64637120
1-(azepan-2-yl)-2-(2,4-dichlorophenyl)ethanone
CID 116582482
2-(2,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119509719
2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 79539404
2-(azepan-2-yl)-1-(2-methoxyphenyl)ethanone
CID 79536019
1-(2-amino-5-fluorophenyl)-2-piperidin-2-ylethanone
CID 105497824

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone (CID 79538236) is 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone is O=C(CC1CCCCCN1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is MNHJIKJFRXDZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,17H,1-4,7,9H2.
What are the key properties of 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone?
2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 286.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 79538236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).