(3S)-1-benzyl-3-(methylamino)azepan-2-one

C14H20N2O — CID 58168871

IUPAC(3S)-1-benzyl-3-(methylamino)azepan-2-one
SMILESCN[C@H]1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H20N2O/c1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-/m0/s1
InChIKeyKBAMBPGKKFKCMZ-ZDUSSCGKSA-N
MW232.33 g/mol
LogP1.79
Rot. Bonds3

About (3S)-1-benzyl-3-(methylamino)azepan-2-one

(3S)-1-benzyl-3-(methylamino)azepan-2-one (PubChem CID 58168871) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(methylamino)azepan-2-one
PubChem CID58168871
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3S)-1-benzyl-3-(methylamino)azepan-2-one
SMILESCN[C@H]1CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H20N2O/c1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-/m0/s1
InChIKeyKBAMBPGKKFKCMZ-ZDUSSCGKSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-ethylphenyl)methyl]-3-(methylamino)piperidin-2-one
CID 64695618
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
3-(methylamino)-1-phenylazepan-2-one
CID 20589821
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(3R)-1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 164638859
N-(1-benzyl-2-oxopiperidin-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 136518534
1-benzyl-3-[(3-chloropyrazin-2-yl)amino]piperidin-2-one
CID 166257296
3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20589796
1-benzyl-3-piperidin-4-ylazepan-2-one
CID 110252435
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(methylamino)azepan-2-one?
The IUPAC name of (3S)-1-benzyl-3-(methylamino)azepan-2-one (CID 58168871) is (3S)-1-benzyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-(methylamino)azepan-2-one?
The canonical SMILES for (3S)-1-benzyl-3-(methylamino)azepan-2-one is CN[C@H]1CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-(methylamino)azepan-2-one?
The InChIKey is KBAMBPGKKFKCMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O/c1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(methylamino)azepan-2-one?
(3S)-1-benzyl-3-(methylamino)azepan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 58168871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).