3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea

• ChemBase ID: 3937
• Molecular Formular: C14H13ClN4O
• Molecular Mass: 288.73222
• Monoisotopic Mass: 288.07778874
• SMILES: N=C(N)c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
• InChIKey: HQWKMDKTTCPCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea
• IUPAC Traditional name: C14H13ClN4O
• Synonyms: 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

Database IDs

• PubChem SID: 160967372; 46506019
• PubChem CID: 2014

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.22786558
• LogD (pH = 7.4): 0.23993307
• Log P: 2.0265112
• Molar Refractivity: 92.5301 cm^3
• Polarizability: 29.64666 Å^3
• Polar Surface Area: 91.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.756552

ALOGPS 2.1

• Log P: 2.3
• LOG S: -3.49
• Solubility (Water): 9.31e-02 g/l

DETAILS

DrugBank - DB04336

Drug information: experimental