4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-bis(2H3)methoxybenzoate hydrochloride

• ChemBase ID: 172564
• Molecular Formular: C25H36ClNO5
• Molecular Mass: 466.01004
• Monoisotopic Mass: 465.22820094
• SMILES: c1(c(ccc(c1)C(=O)OCCCCN(C(Cc1ccc(cc1)OC)C)CC)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C.Cl
• InChI: InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
• InChIKey: PLGQWYOULXPJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-bis(^2H₃)methoxybenzoate hydrochloride
• IUPAC Traditional name: 4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-bis(^2H₃)methoxybenzoate hydrochloride
• Synonyms: 3,4-(Dimethoxy-d6)benzoic Acid 4-[Ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl Ester Hydrochloride; 4-[Ethyl(p-(methoxy-d6)-α-methylphenethyl)amino]veratric Acid Butyl Ester Hydrochloride; CSAG 144-d6; Colaspa-d6; Colofac-d6; Colospasmin-d6; Duspatal-d6; Duspatalin-d6; Mebaspa-d6; NSC 169101-d6; Mebeverine-d6 Hydrochloride

Database IDs

• PubChem SID: 164228474
• PubChem CID: 71749915

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4057937
• LogD (pH = 7.4): 2.0775855
• Log P: 4.8861933
• Molar Refractivity: 123.537 cm^3
• Polarizability: 48.078083 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M202492

Labelled Mebeverine (M202490). Smooth muscle relaxant. Antispasmodic.

REFERENCES

• Robertson, D., et al.: Cardiovasc. Toxicol.,1, 7 (1975)
• McGovern, S., et al.: J. Med. Chem., 45, 1712 (1975)
• Bertaccini, G., et al.: Farmaco. Ed. Sci., 30, 823 (1975)