1-(4-aminophenyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase ID: 277115
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: C(=O)(Nc1ccc(N)cc1)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H20N4O/c1-17-8-6-12(7-9-17)16-13(18)15-11-4-2-10(14)3-5-11/h2-5,12H,6-9,14H2,1H3,(H2,15,16,18)
• InChIKey: RNHHPMHQVDPOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC Traditional name: 1-(4-aminophenyl)-3-(1-methylpiperidin-4-yl)urea
• Synonyms: 1-(4-aminophenyl)-3-(1-methylpiperidin-4-yl)urea

Database IDs

• MDL Number: MFCD12414574
• PubChem SID: 164333025
• PubChem CID: 43469126

CALCULATED PROPERTIES

• Acid pKa: 15.077392
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6180208
• LogD (pH = 7.4): -0.8640618
• Log P: 0.29896688
• Molar Refractivity: 74.6459 cm^3
• Polarizability: 27.486872 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.068

Product Information

• Purity: 95%