2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate

• ChemBase ID: 128735
• Molecular Formular: C19H31NO6
• Molecular Mass: 369.45254
• Monoisotopic Mass: 369.21513772
• SMILES: COc1cc(C)cc(OC)c1OC(=O)C(CC)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC
• InChI: InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
• InChIKey: GKRFHHRXDUACIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate
• IUPAC Traditional name: 2,6-dimethoxy-4-methylphenyl 2-[bis(2-methoxyethyl)amino]butanoate
• Synonyms: Org 25435

Database IDs

• PubChem SID: 162223041
• PubChem CID: 11036024; 9885653
• Wikipedia Title: Org_25435

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8276565
• LogD (pH = 7.4): 2.6361742
• Log P: 2.6674197
• Molar Refractivity: 99.6919 cm^3
• Polarizability: 39.227615 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true