(2-phenylbutanoyl)urea

• ChemBase ID: 130303
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O=C(N)NC(=O)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)NC(=O)N
• InChI: InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)
• InChIKey: AJOQSQHYDOFIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylbutanoyl)urea
• IUPAC Traditional name: 2-phenylbutyrylurea
• Synonyms: Pheneturide

Database IDs

• CAS Number: 90-49-3
• PubChem SID: 162224582
• PubChem CID: 72060
• ATC CODE: N03AX13
• Chemspider ID: 65046
• KEGG ID: D01190
• Unique Ingredient Identifier: 878CEJ4HGX
• Wikipedia Title: Pheneturide

CALCULATED PROPERTIES

• Acid pKa: 11.713573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.446669
• LogD (pH = 7.4): 1.4466484
• Log P: 1.4466692
• Molar Refractivity: 56.6059 cm^3
• Polarizability: 21.954899 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true