3-(methylamino)-1-phenylazepan-2-one

C13H18N2O — CID 20589821

IUPAC3-(methylamino)-1-phenylazepan-2-one
SMILESCNC1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C13H18N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3
InChIKeyXYXWHXYVAHSRNC-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.79
Rot. Bonds2

About 3-(methylamino)-1-phenylazepan-2-one

3-(methylamino)-1-phenylazepan-2-one (PubChem CID 20589821) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(methylamino)-1-phenylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-phenylazepan-2-one
PubChem CID20589821
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(methylamino)-1-phenylazepan-2-one
SMILESCNC1CCCCN(c2ccccc2)C1=O
InChIInChI=1S/C13H18N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3
InChIKeyXYXWHXYVAHSRNC-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-phenylazepan-2-one
CID 59657864
2-(methylamino)-N-(2-oxo-1-phenylpiperidin-3-yl)acetamide
CID 119787596
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
3-(methylamino)-1-pyrimidin-5-ylpiperidin-2-one
CID 107590126
1-phenyl-3-(4-piperidin-1-ylanilino)piperidin-2-one
CID 139001524
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
1-(4-bromo-3,5-dimethylphenyl)-3-(methylamino)piperidin-2-one
CID 107579697
(3S)-1-phenyl-3-propan-2-ylpiperidin-2-one
CID 135182975
1-[4-(dimethylamino)phenyl]-3-(methylamino)pyrrolidin-2-one
CID 54973015
1-[[(3R)-2-oxo-1-phenylpiperidin-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590960
(3R)-1-phenyl-3-[[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]piperidin-2-one
CID 96511939
2,2-dimethyl-4-oxo-4-[(2-oxo-1-phenylpiperidin-3-yl)amino]butanoic acid
CID 119133851

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-phenylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-phenylazepan-2-one (CID 20589821) is 3-(methylamino)-1-phenylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-phenylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-phenylazepan-2-one is CNC1CCCCN(c2ccccc2)C1=O.
What is the InChIKey of 3-(methylamino)-1-phenylazepan-2-one?
The InChIKey is XYXWHXYVAHSRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-4,7-8,12,14H,5-6,9-10H2,1H3.
What are the key properties of 3-(methylamino)-1-phenylazepan-2-one?
3-(methylamino)-1-phenylazepan-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-phenylazepan-2-one is sourced from PubChem (CID 20589821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).