4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one

C15H22N2O — CID 117023483

IUPAC4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCc1cccc(N2C(=O)CCNCC2(C)C)c1C
InChIInChI=1S/C15H22N2O/c1-11-6-5-7-13(12(11)2)17-14(18)8-9-16-10-15(17,3)4/h5-7,16H,8-10H2,1-4H3
InChIKeyZCYFTKJVSRJFKW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.41
Rot. Bonds1

About 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one

4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one (PubChem CID 117023483) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
PubChem CID117023483
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCc1cccc(N2C(=O)CCNCC2(C)C)c1C
InChIInChI=1S/C15H22N2O/c1-11-6-5-7-13(12(11)2)17-14(18)8-9-16-10-15(17,3)4/h5-7,16H,8-10H2,1-4H3
InChIKeyZCYFTKJVSRJFKW-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
CID 117023477
4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023493
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023514
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
4-(2,3-dimethylphenyl)piperazine-2,6-dione
CID 63787849
1-(2,3-dimethylphenyl)-2,2-dimethylpyrrolidin-3-one
CID 117016911
(2S)-N-cyclopentyl-1-(2,3-dimethylphenyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 92719871
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
3-(2,3-dimethylphenyl)imidazolidine-2,4-dione
CID 103935480
2-(2,3-dimethylphenyl)-2,7-diazaspiro[4.4]nonane
CID 117028706
1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
CID 64958545

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one (CID 117023483) is 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one is Cc1cccc(N2C(=O)CCNCC2(C)C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The InChIKey is ZCYFTKJVSRJFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-6-5-7-13(12(11)2)17-14(18)8-9-16-10-15(17,3)4/h5-7,16H,8-10H2,1-4H3.
What are the key properties of 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one?
4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one has a molecular weight of 246.35 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3,3-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).