(3S)-3-(benzylamino)azepan-2-one

C13H18N2O — CID 40582762

IUPAC(3S)-3-(benzylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)/t12-/m0/s1
InChIKeyJRGFAORRKSDLLX-LBPRGKRZSA-N
MW218.30 g/mol
LogP1.44
Rot. Bonds3

About (3S)-3-(benzylamino)azepan-2-one

(3S)-3-(benzylamino)azepan-2-one (PubChem CID 40582762) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3S)-3-(benzylamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(benzylamino)azepan-2-one
PubChem CID40582762
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3S)-3-(benzylamino)azepan-2-one
SMILESO=C1NCCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)/t12-/m0/s1
InChIKeyJRGFAORRKSDLLX-LBPRGKRZSA-N
XLogP1.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-phenylethylamino)azepan-2-one
CID 43199237
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-(2-phenylethylamino)piperidin-2-one
CID 62093018
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
CID 11371753
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzylamino)azepan-2-one?
The IUPAC name of (3S)-3-(benzylamino)azepan-2-one (CID 40582762) is (3S)-3-(benzylamino)azepan-2-one.
What is the SMILES notation for (3S)-3-(benzylamino)azepan-2-one?
The canonical SMILES for (3S)-3-(benzylamino)azepan-2-one is O=C1NCCCC[C@@H]1NCc1ccccc1.
What is the InChIKey of (3S)-3-(benzylamino)azepan-2-one?
The InChIKey is JRGFAORRKSDLLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-12(8-4-5-9-14-13)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10H2,(H,14,16)/t12-/m0/s1.
What are the key properties of (3S)-3-(benzylamino)azepan-2-one?
(3S)-3-(benzylamino)azepan-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzylamino)azepan-2-one is sourced from PubChem (CID 40582762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).