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

• ChemBase ID: 182624
• Molecular Formular: C22H36N4O5
• Molecular Mass: 436.54504
• Monoisotopic Mass: 436.26857027
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)CCc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CCN2C(=O)N(C(C2(C)C)N(C(=O)NC(C)C)O)C(C)C)ccc1OC
• InChI: InChI=1S/C22H36N4O5/c1-14(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)15(3)4)12-11-16-9-10-17(30-7)18(13-16)31-8/h9-10,13-15,19,29H,11-12H2,1-8H3,(H,23,27)
• InChIKey: XNTHASYSJKNUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238534
• PubChem CID: 3695824

CALCULATED PROPERTIES

• Acid pKa: 8.198642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.53488
• LogD (pH = 7.4): 2.4719565
• Log P: 2.5357447
• Molar Refractivity: 117.9154 cm^3
• Polarizability: 45.771873 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds