1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea

C17H14ClN5O3 — CID 134113074

IUPAC1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
SMILESN#CCCN(/N=C/c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN5O3/c18-14-4-2-13(3-5-14)12-20-22(11-1-10-19)17(24)21-15-6-8-16(9-7-15)23(25)26/h2-9,12H,1,11H2,(H,21,24)/b20-12+
InChIKeyKZLCBXLZOVNSKB-UDWIEESQSA-N
MW371.78 g/mol
LogP4.03
Rot. Bonds6

About 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea

1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea (PubChem CID 134113074) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
PubChem CID134113074
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
SMILESN#CCCN(/N=C/c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN5O3/c18-14-4-2-13(3-5-14)12-20-22(11-1-10-19)17(24)21-15-6-8-16(9-7-15)23(25)26/h2-9,12H,1,11H2,(H,21,24)/b20-12+
InChIKeyKZLCBXLZOVNSKB-UDWIEESQSA-N
XLogP4.03
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)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

3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
CID 134109240
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618
N-(4-chlorophenyl)-N'-[(4-nitrophenyl)methylideneamino]butanediamide
CID 2293023
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
CID 40831024
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylurea
CID 10108132
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(4-nitrophenyl)methylideneamino]oxamide
CID 4091193
N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 42414921

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea (CID 134113074) is 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea is N#CCCN(/N=C/c1ccc(Cl)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea?
The InChIKey is KZLCBXLZOVNSKB-UDWIEESQSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c18-14-4-2-13(3-5-14)12-20-22(11-1-10-19)17(24)21-15-6-8-16(9-7-15)23(25)26/h2-9,12H,1,11H2,(H,21,24)/b20-12+.
What are the key properties of 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea?
1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea has a molecular weight of 371.78 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 134113074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).