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

• ChemBase ID: 3025
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: NC(=N)c1ccc(cc1)NC(=O)Nc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=N)N)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
• InChIKey: ZHCAYBOLUMAUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamimidoylphenyl)-1-(4-phenoxyphenyl)urea
• IUPAC Traditional name: 3-(4-carbamimidoylphenyl)-1-(4-phenoxyphenyl)urea
• Synonyms: 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea

Database IDs

• PubChem SID: 46508768; 160966472
• PubChem CID: 444581

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812554
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.1241013
• LogD (pH = 7.4): 1.1356481
• Log P: 2.9282753
• Molar Refractivity: 113.9661 cm^3
• Polarizability: 38.10035 Å^3
• Polar Surface Area: 100.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -4.22
• Solubility (Water): 2.10e-02 g/l

DETAILS

DrugBank - DB03337

Drug information: experimental