1-[5,5-dimethyl-2-oxo-3-(propan-2-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-yl]-1-hydroxy-3-(propan-2-yl)urea

• ChemBase ID: 184553
• Molecular Formular: C22H36N4O6
• Molecular Mass: 452.54444
• Monoisotopic Mass: 452.26348489
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)Cc1cc(c(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CN2C(=O)N(C(C2(C)C)N(C(=O)NC(C)C)O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27)
• InChIKey: IIPBBDRKHLNOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240463
• PubChem CID: 4585456

CALCULATED PROPERTIES

• Acid pKa: 8.19853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0885472
• LogD (pH = 7.4): 2.0256088
• Log P: 2.0894122
• Molar Refractivity: 119.6236 cm^3
• Polarizability: 46.48032 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds