4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline

C17H19Cl2N3 — CID 89327036

IUPAC4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline
SMILESCCCN(/N=C(\C)c1cc(Cl)ccc1N)c1ccccc1Cl
InChIInChI=1S/C17H19Cl2N3/c1-3-10-22(17-7-5-4-6-15(17)19)21-12(2)14-11-13(18)8-9-16(14)20/h4-9,11H,3,10,20H2,1-2H3/b21-12+
InChIKeyGRSVCZZVGBSRQF-CIAFOILYSA-N
MW336.27 g/mol
LogP5.22
Rot. Bonds5

About 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline

4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline (PubChem CID 89327036) has the molecular formula C17H19Cl2N3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline
PubChem CID89327036
Molecular FormulaC17H19Cl2N3
Molecular Weight336.27 g/mol
Exact Mass335.10
IUPAC Name4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline
SMILESCCCN(/N=C(\C)c1cc(Cl)ccc1N)c1ccccc1Cl
InChIInChI=1S/C17H19Cl2N3/c1-3-10-22(17-7-5-4-6-15(17)19)21-12(2)14-11-13(18)8-9-16(14)20/h4-9,11H,3,10,20H2,1-2H3/b21-12+
InChIKeyGRSVCZZVGBSRQF-CIAFOILYSA-N
XLogP5.22
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline 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 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline (CID 89327036) is 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline is CCCN(/N=C(\C)c1cc(Cl)ccc1N)c1ccccc1Cl.
What is the InChIKey of 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline?
The InChIKey is GRSVCZZVGBSRQF-CIAFOILYSA-N. The full InChI is InChI=1S/C17H19Cl2N3/c1-3-10-22(17-7-5-4-6-15(17)19)21-12(2)14-11-13(18)8-9-16(14)20/h4-9,11H,3,10,20H2,1-2H3/b21-12+.
What are the key properties of 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline?
4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline has a molecular weight of 336.27 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 89327036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).