N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

• ChemBase ID: 219480
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(c(cc1)OC)OC)CCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O5/c1-29-18-10-8-16(14-19(18)30-2)23-20(26)11-9-17-21(27)25(22(28)24-17)13-12-15-6-4-3-5-7-15/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
• InChIKey: RHTSCBBZJMUIJQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide

Database IDs

• PubChem SID: 164275390
• PubChem CID: 16409386

CALCULATED PROPERTIES

• Acid pKa: 11.431431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1211624
• LogD (pH = 7.4): 2.1211228
• Log P: 2.121163
• Molar Refractivity: 111.7984 cm^3
• Polarizability: 42.609108 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds