(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one

C16H23NO — CID 2164015

IUPAC(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/t14-/m0/s1
InChIKeyWYOAQCWWVQUJQC-AWEZNQCLSA-N
MW245.37 g/mol
LogP3.58
Rot. Bonds3

About (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one (PubChem CID 2164015) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
PubChem CID2164015
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/t14-/m0/s1
InChIKeyWYOAQCWWVQUJQC-AWEZNQCLSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-(azepan-1-yl)-2-(2-phenylpropylamino)ethanone
CID 115573496
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
N-phenyl-1-(3-phenylbutanoyl)piperidine-4-carboxamide
CID 17409720
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
1-(azocan-1-yl)-3-methyl-5-phenylpentan-1-one
CID 71882918

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one (CID 2164015) is (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one is C[C@@H](CC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one?
The InChIKey is WYOAQCWWVQUJQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one?
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 2164015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).