1-(4-acetylphenyl)-3-(propan-2-yl)urea

• ChemBase ID: 256748
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C12H16N2O2/c1-8(2)13-12(16)14-11-6-4-10(5-7-11)9(3)15/h4-8H,1-3H3,(H2,13,14,16)
• InChIKey: TYNBENCIDTUZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3-isopropylurea
• Synonyms: N-(4-acetylphenyl)-N'-isopropylurea

Database IDs

• MDL Number: MFCD06115045
• PubChem SID: 164312658
• PubChem CID: 12553775

CALCULATED PROPERTIES

• Acid pKa: 12.998454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4321172
• LogD (pH = 7.4): 1.4321162
• Log P: 1.4321172
• Molar Refractivity: 64.0646 cm^3
• Polarizability: 23.761486 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%