1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea

C16H13Cl2N3O — CID 22098636

IUPAC1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea
SMILESN#Cc1ccc(-c2ccc(NC(=O)NCCCl)cc2)cc1Cl
InChIInChI=1S/C16H13Cl2N3O/c17-7-8-20-16(22)21-14-5-3-11(4-6-14)12-1-2-13(10-19)15(18)9-12/h1-6,9H,7-8H2,(H2,20,21,22)
InChIKeyVVQYLVWHVXLXDG-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.24
Rot. Bonds4

About 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea

1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea (PubChem CID 22098636) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea
PubChem CID22098636
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea
SMILESN#Cc1ccc(-c2ccc(NC(=O)NCCCl)cc2)cc1Cl
InChIInChI=1S/C16H13Cl2N3O/c17-7-8-20-16(22)21-14-5-3-11(4-6-14)12-1-2-13(10-19)15(18)9-12/h1-6,9H,7-8H2,(H2,20,21,22)
InChIKeyVVQYLVWHVXLXDG-UHFFFAOYSA-N
XLogP4.24
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea 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-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 43348173
N-(3-chloro-4-cyanophenyl)-4-phenylbenzamide
CID 2113579
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51945011
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea?
The IUPAC name of 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea (CID 22098636) is 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea?
The canonical SMILES for 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea is N#Cc1ccc(-c2ccc(NC(=O)NCCCl)cc2)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea?
The InChIKey is VVQYLVWHVXLXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c17-7-8-20-16(22)21-14-5-3-11(4-6-14)12-1-2-13(10-19)15(18)9-12/h1-6,9H,7-8H2,(H2,20,21,22).
What are the key properties of 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea?
1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea has a molecular weight of 334.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea is sourced from PubChem (CID 22098636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).