N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]propanamide

• ChemBase ID: 191331
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: N(C(=O)CC)(CC1CC(OCC1)(C)C)CCC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CCN(C(=O)CC)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37NO3/c1-5-26(29)28(20-21-16-18-31-27(2,3)19-21)17-15-25(22-9-7-6-8-10-22)23-11-13-24(30-4)14-12-23/h6-14,21,25H,5,15-20H2,1-4H3
• InChIKey: LZDDYPLHIJEGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]propanamide
• IUPAC Traditional name: N-[(2,2-dimethyloxan-4-yl)methyl]-N-[3-(4-methoxyphenyl)-3-phenylpropyl]propanamide

Database IDs

• PubChem SID: 164247241
• PubChem CID: 3757549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9573884
• LogD (pH = 7.4): 4.9573927
• Log P: 4.957393
• Molar Refractivity: 126.3121 cm^3
• Polarizability: 49.407417 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds