2-(4-methylazepan-1-yl)-1-phenylpropan-1-one

C16H23NO — CID 63622992

IUPAC2-(4-methylazepan-1-yl)-1-phenylpropan-1-one
SMILESCC1CCCN(C(C)C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO/c1-13-7-6-11-17(12-10-13)14(2)16(18)15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyBGKHDBVTSMCQPH-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one

2-(4-methylazepan-1-yl)-1-phenylpropan-1-one (PubChem CID 63622992) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(4-methylazepan-1-yl)-1-phenylpropan-1-one
PubChem CID63622992
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-(4-methylazepan-1-yl)-1-phenylpropan-1-one
SMILESCC1CCCN(C(C)C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H23NO/c1-13-7-6-11-17(12-10-13)14(2)16(18)15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3
InChIKeyBGKHDBVTSMCQPH-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
2-(4-aminopiperidin-1-yl)-1-phenylpropan-1-one
CID 62031296
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
CID 65282863
1-(4-ethylphenyl)-2-(4-methylpiperidin-1-yl)propan-1-one
CID 43228135
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
2-(3,5-dimethylpiperidin-1-yl)-1-phenylpropan-1-one
CID 43227828
2-(4-phenoxypiperidin-1-yl)-1-phenylpropan-1-one;hydrochloride
CID 117067726
2-(3-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 110184706
1-phenyl-2-thiomorpholin-4-ylpropan-1-one
CID 60863276
2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
CID 58992467
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-phenylpropan-1-one
CID 79174234

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one (CID 63622992) is 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one is CC1CCCN(C(C)C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one?
The InChIKey is BGKHDBVTSMCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13-7-6-11-17(12-10-13)14(2)16(18)15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3.
What are the key properties of 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one?
2-(4-methylazepan-1-yl)-1-phenylpropan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylazepan-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 63622992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).