(E)-[(3,4-dimethoxyphenyl)methylidene][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase ID: 185345
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CC/N=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=N/CCC2(CCOC(C2)(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H31NO3/c1-23(2)18-24(13-15-28-23,20-8-6-5-7-9-20)12-14-25-17-19-10-11-21(26-3)22(16-19)27-4/h5-11,16-17H,12-15,18H2,1-4H3/b25-17+
• InChIKey: KTHVRAMBASNPCB-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(3,4-dimethoxyphenyl)methylidene][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine
• IUPAC Traditional name: (E)-[(3,4-dimethoxyphenyl)methylidene][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164241255
• PubChem CID: 3838845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8424845
• LogD (pH = 7.4): 4.3204174
• Log P: 4.526148
• Molar Refractivity: 114.1208 cm^3
• Polarizability: 43.986805 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds