1-benzyl-3-(prop-2-enoyl)urea

• ChemBase ID: 254574
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N(C(=O)NCc1ccccc1)C(=O)C=C
• Canonical SMILES: C=CC(=O)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-2-10(14)13-11(15)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,13,14,15)
• InChIKey: NPIUYHJLQXOYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(prop-2-enoyl)urea
• IUPAC Traditional name: 1-benzyl-3-(prop-2-enoyl)urea
• Synonyms: N-[(benzylamino)carbonyl]acrylamide

Database IDs

• MDL Number: MFCD09863309
• PubChem SID: 164310484
• PubChem CID: 25504137

CALCULATED PROPERTIES

• Acid pKa: 11.856823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3292165
• LogD (pH = 7.4): 1.3292016
• Log P: 1.3292166
• Molar Refractivity: 56.8655 cm^3
• Polarizability: 21.710577 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%