1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one

C13H16Cl2N2O — CID 63258906

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H16Cl2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)7-12(10)15/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyOTYWSAMHTUQWQH-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.70
Rot. Bonds2

About 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one

1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 63258906) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID63258906
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C13H16Cl2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)7-12(10)15/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyOTYWSAMHTUQWQH-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 82929772
1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258827
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
1-[(2-methoxy-5-methylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258780
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63606616
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
CID 63258734
(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
CID 52881469
1-ethyl-3-methyl-1,4-diazocan-2-one
CID 117016221
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methyl-1,4-diazepan-2-one
CID 64777103
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
CID 117016241

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one (CID 63258906) is 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one is CC1NCCCN(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is OTYWSAMHTUQWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-9-13(18)17(6-2-5-16-9)8-10-3-4-11(14)7-12(10)15/h3-4,7,9,16H,2,5-6,8H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one?
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 287.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 63258906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).