3-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 35390
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)CN1C(=O)NC(C1=O)(C)C)OC
• InChI: InChI=1S/C14H16N2O4/c1-14(2)12(18)16(13(19)15-14)7-10-6-9(8-17)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,15,19)
• InChIKey: PLXSGMWHOFXALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD12027291
• PubChem SID: 160998697
• PubChem CID: 25219679

CALCULATED PROPERTIES

• Acid pKa: 6.886967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0370325
• LogD (pH = 7.4): 0.44086793
• Log P: 1.0542899
• Molar Refractivity: 72.8098 cm^3
• Polarizability: 27.531206 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false