3-(4-bromophenyl)-1-(4-ethoxyphenyl)urea

• ChemBase ID: 38106
• Molecular Formular: C15H15BrN2O2
• Molecular Mass: 335.1958
• Monoisotopic Mass: 334.03168973
• SMILES: c1c(ccc(c1)Br)NC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C15H15BrN2O2/c1-2-20-14-9-7-13(8-10-14)18-15(19)17-12-5-3-11(16)4-6-12/h3-10H,2H2,1H3,(H2,17,18,19)
• InChIKey: PBLLCWNZOYHYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(4-ethoxyphenyl)urea
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(4-ethoxyphenyl)urea
• Synonyms: N-(4-Bromophenyl)-N'-(4-ethoxyphenyl)urea

Database IDs

• MDL Number: MFCD06112018
• PubChem SID: 161001413
• PubChem CID: 25220824

CALCULATED PROPERTIES

• Acid pKa: 11.65896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.086544
• LogD (pH = 7.4): 4.0865216
• Log P: 4.0865445
• Molar Refractivity: 84.8874 cm^3
• Polarizability: 31.200827 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false