1-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-3-phenylurea

• ChemBase ID: 797548
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N(C(=O)Nc1ccccc1)CCNCC(COc1c(cccc1)C#N)O
• Canonical SMILES: N#Cc1ccccc1OCC(CNCCNC(=O)Nc1ccccc1)O
• InChI: InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)
• InChIKey: HTLWRKRZKFAAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-3-phenylurea
• IUPAC Traditional name: 1-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-3-phenylurea
• Synonyms: Urea, N-(2-((3-(2-cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-N'-phenyl-

Database IDs

• CAS Number: 7153/8/4

CALCULATED PROPERTIES

• Acid pKa: 13.464156
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.3578185
• LogD (pH = 7.4): 0.20567253
• Log P: 1.6064942
• Molar Refractivity: 99.4551 cm^3
• Polarizability: 37.9634 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%