1-hydroxy-1-{1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl}-3-(propan-2-yl)urea

• ChemBase ID: 182755
• Molecular Formular: C21H34N4O4
• Molecular Mass: 406.51906
• Monoisotopic Mass: 406.25800559
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(C1(C)C)N(C(=O)NC(C)C)O)C(C)C
• InChI: InChI=1S/C21H34N4O4/c1-14(2)22-19(26)25(28)18-21(5,6)23(20(27)24(18)15(3)4)13-12-16-8-10-17(29-7)11-9-16/h8-11,14-15,18,28H,12-13H2,1-7H3,(H,22,26)
• InChIKey: CXYKMWFEXVHREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1-{1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl}-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-hydroxy-3-isopropyl-1-{3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl}urea

Database IDs

• PubChem SID: 164238665
• PubChem CID: 4315396

CALCULATED PROPERTIES

• Acid pKa: 8.198642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6925511
• LogD (pH = 7.4): 2.6296277
• Log P: 2.6934159
• Molar Refractivity: 111.4522 cm^3
• Polarizability: 43.233307 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds