(E)-[(3,4-dimethoxyphenyl)methylidene][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine

• ChemBase ID: 185328
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2cc(c(cc2)OC)OC)c(OC)cccc1
• Canonical SMILES: COc1cc(/C=N/CCC(c2ccccc2OC)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C26H35NO4/c1-26(2)17-20(13-15-31-26)21(22-8-6-7-9-23(22)28-3)12-14-27-18-19-10-11-24(29-4)25(16-19)30-5/h6-11,16,18,20-21H,12-15,17H2,1-5H3/b27-18+
• InChIKey: ODWKEQAUZHUXKA-OVVQPSECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(3,4-dimethoxyphenyl)methylidene][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine
• IUPAC Traditional name: (E)-[(3,4-dimethoxyphenyl)methylidene][3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amine

Database IDs

• PubChem SID: 164241238
• PubChem CID: 4680820

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2040024
• LogD (pH = 7.4): 4.6264853
• Log P: 4.8000174
• Molar Refractivity: 125.2585 cm^3
• Polarizability: 48.339657 Å^3
• Polar Surface Area: 49.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds