3-(2-methoxyphenyl)-1-(piperidin-4-yl)urea

• ChemBase ID: 285567
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(Nc1c(OC)cccc1)NC1CCNCC1
• Canonical SMILES: COc1ccccc1NC(=O)NC1CCNCC1
• InChI: InChI=1S/C13H19N3O2/c1-18-12-5-3-2-4-11(12)16-13(17)15-10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3,(H2,15,16,17)
• InChIKey: IPSCJOAQGJISAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-(piperidin-4-yl)urea
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-(piperidin-4-yl)urea
• Synonyms: 3-(2-methoxyphenyl)-1-(piperidin-4-yl)urea

Database IDs

• MDL Number: MFCD09728122
• PubChem SID: 180671098
• PubChem CID: 16781425

CALCULATED PROPERTIES

• Acid pKa: 11.989606
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.633018
• LogD (pH = 7.4): -1.9485414
• Log P: 0.50261825
• Molar Refractivity: 71.114 cm^3
• Polarizability: 27.028158 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%