2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one

C15H22N2O — CID 117023656

IUPAC2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one
SMILESCC(c1ccccc1)N1CC(C)(C)NCCC1=O
InChIInChI=1S/C15H22N2O/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)16-10-9-14(17)18/h4-8,12,16H,9-11H2,1-3H3
InChIKeyJEQRKTUURVOHGH-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.35
Rot. Bonds2

About 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one

2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one (PubChem CID 117023656) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one
PubChem CID117023656
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one
SMILESCC(c1ccccc1)N1CC(C)(C)NCCC1=O
InChIInChI=1S/C15H22N2O/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)16-10-9-14(17)18/h4-8,12,16H,9-11H2,1-3H3
InChIKeyJEQRKTUURVOHGH-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-[(1S)-1-phenylethyl]-1,4-diazaspiro[5.5]undecan-5-one
CID 15350128
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573
(4E)-4-hydroxyimino-3,3-dimethyl-1-(1-phenylethyl)pyrrolidin-2-one
CID 19354256
3,4,4-trimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 70991873
(3S)-7-butan-2-yl-3-methyl-10-[(1S)-1-phenylethyl]-1,4,7,10,14-pentazacycloheptadecane-2,5,8,11,15-pentone
CID 24939074
9-(1-phenylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957690
4-(2,6-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023674
4-(2-methoxyphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023693
6,6-dimethyl-1-(1-phenylethyl)piperidin-3-one
CID 117020911
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-benzimidazole
CID 91030651
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one (CID 117023656) is 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one is CC(c1ccccc1)N1CC(C)(C)NCCC1=O.
What is the InChIKey of 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is JEQRKTUURVOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)16-10-9-14(17)18/h4-8,12,16H,9-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one?
2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 246.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 117023656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).