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

• ChemBase ID: 181878
• Molecular Formular: C21H34N4O5
• Molecular Mass: 422.51846
• Monoisotopic Mass: 422.25292021
• SMILES: N1(C(=O)N(C(C1N(C(=O)NC(C)C)O)(C)C)Cc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)CN1C(=O)N(C(C1(C)C)N(C(=O)NC(C)C)O)C(C)C
• InChI: InChI=1S/C21H34N4O5/c1-13(2)22-19(26)25(28)18-21(5,6)23(20(27)24(18)14(3)4)12-15-9-16(29-7)11-17(10-15)30-8/h9-11,13-14,18,28H,12H2,1-8H3,(H,22,26)
• InChIKey: OWIQHGURPOGCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237788
• PubChem CID: 3657673

CALCULATED PROPERTIES

• Acid pKa: 8.19853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2462184
• LogD (pH = 7.4): 2.1832802
• Log P: 2.2470834
• Molar Refractivity: 113.1604 cm^3
• Polarizability: 43.934727 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds