N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide hydrochloride

• ChemBase ID: 105457
• Molecular Formular: C21H29ClN2O5
• Molecular Mass: 424.91836
• Monoisotopic Mass: 424.17649972
• SMILES: Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C.Cl
• InChI: InChI=1S/C21H28N2O5.ClH/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4;/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24);1H
• InChIKey: WIIZEEPFHXAUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide hydrochloride
• IUPAC Traditional name: trimethobenzamide hydrochloride
• Synonyms: TRIMETHOBENZAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 554-92-7
• EC Number: 209-075-6
• PubChem SID: 162092127
• PubChem CID: 68385

CALCULATED PROPERTIES

• Acid pKa: 14.3617935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9106402
• LogD (pH = 7.4): 0.77358747
• Log P: 2.1599948
• Molar Refractivity: 108.5176 cm^3
• Polarizability: 41.72525 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-187°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CV4550000

DETAILS

MP Biomedicals - 02190276

Hydrochloride