methyl 3-[({4-[(phenylcarbamoyl)amino]phenyl}amino)methyl]benzoate

• ChemBase ID: 261471
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(Nc1ccc(NCc2cc(C(=O)OC)ccc2)cc1)Nc1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CNc1ccc(cc1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-21(26)17-7-5-6-16(14-17)15-23-18-10-12-20(13-11-18)25-22(27)24-19-8-3-2-4-9-19/h2-14,23H,15H2,1H3,(H2,24,25,27)
• InChIKey: PAJSJBLTHMYPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({4-[(phenylcarbamoyl)amino]phenyl}amino)methyl]benzoate
• IUPAC Traditional name: methyl 3-[({4-[(phenylcarbamoyl)amino]phenyl}amino)methyl]benzoate
• Synonyms: methyl 3-[({4-[(phenylcarbamoyl)amino]phenyl}amino)methyl]benzoate

Database IDs

• MDL Number: MFCD12912892
• PubChem SID: 164317381
• PubChem CID: 45791805

CALCULATED PROPERTIES

• Acid pKa: 11.7886915
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3116736
• LogD (pH = 7.4): 4.3192687
• Log P: 4.319383
• Molar Refractivity: 112.8845 cm^3
• Polarizability: 41.071926 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%