N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide

• ChemBase ID: 185508
• Molecular Formular: C27H37NO4
• Molecular Mass: 439.58698
• Monoisotopic Mass: 439.27225867
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OC)OC)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H37NO4/c1-6-25(29)28(19-21-12-13-23(30-4)24(18-21)31-5)16-14-27(22-10-8-7-9-11-22)15-17-32-26(2,3)20-27/h7-13,18H,6,14-17,19-20H2,1-5H3
• InChIKey: CDCNAKWYNBPQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164241418
• PubChem CID: 3138612

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.446134
• LogD (pH = 7.4): 4.4461346
• Log P: 4.4461346
• Molar Refractivity: 128.0238 cm^3
• Polarizability: 50.069656 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (~2:1)
• Classification: Derivatives & analogs of Natural Compounds