1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one

C16H22ClNO — CID 11673560

IUPAC1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2,13-7-9-14(17)10-8-13)15(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-12H2,1-2H3
InChIKeyHXMVJVGBGOOARQ-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.02
Rot. Bonds2

About 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one

1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one (PubChem CID 11673560) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
PubChem CID11673560
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2,13-7-9-14(17)10-8-13)15(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-12H2,1-2H3
InChIKeyHXMVJVGBGOOARQ-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one (CID 11673560) is 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is HXMVJVGBGOOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-16(2,13-7-9-14(17)10-8-13)15(19)18-11-5-3-4-6-12-18/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one?
1-(azepan-1-yl)-2-(4-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 279.81 g/mol, XLogP of 4.02, 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-(4-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 11673560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).