1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride

C13H17Cl3N2O — CID 118708370

IUPAC1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride
SMILESCCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIInChI=1S/C13H16Cl2N2O.ClH/c1-2-12-13(18)17(7-3-6-16-12)9-4-5-10(14)11(15)8-9;/h4-5,8,12,16H,2-3,6-7H2,1H3;1H
InChIKeyUMZZJUZWLRKJTC-UHFFFAOYSA-N
MW323.65 g/mol
LogP3.52
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride

1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride (PubChem CID 118708370) has the molecular formula C13H17Cl3N2O and a molecular weight of 323.65 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride
PubChem CID118708370
Molecular FormulaC13H17Cl3N2O
Molecular Weight323.65 g/mol
Exact Mass322.04
IUPAC Name1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride
SMILESCCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIInChI=1S/C13H16Cl2N2O.ClH/c1-2-12-13(18)17(7-3-6-16-12)9-4-5-10(14)11(15)8-9;/h4-5,8,12,16H,2-3,6-7H2,1H3;1H
InChIKeyUMZZJUZWLRKJTC-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride (CID 118708370) is 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride is CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride?
The InChIKey is UMZZJUZWLRKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O.ClH/c1-2-12-13(18)17(7-3-6-16-12)9-4-5-10(14)11(15)8-9;/h4-5,8,12,16H,2-3,6-7H2,1H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride?
1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride has a molecular weight of 323.65 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-ethyl-1,4-diazepan-2-one;hydrochloride is sourced from PubChem (CID 118708370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).