N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 197742
• Molecular Formular: C26H43NO3
• Molecular Mass: 417.62452
• Monoisotopic Mass: 417.32429424
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)C(C)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C26H43NO3/c1-8-25(28)27(18-21-9-11-23(12-10-21)30-20(4)5)15-13-24(19(2)3)22-14-16-29-26(6,7)17-22/h9-12,19-20,22,24H,8,13-18H2,1-7H3
• InChIKey: FCOZMFBWWWZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164253652
• PubChem CID: 4341347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4065127
• LogD (pH = 7.4): 5.4065137
• Log P: 5.4065137
• Molar Refractivity: 124.4571 cm^3
• Polarizability: 49.01399 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds