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Benzamide,N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy- (138-56-7)

Identification
Name:Benzamide,N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-
Synonyms:Benzamide,N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy- (6CI,7CI,8CI);4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine;Emedur;N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide;Trimethobenzamide;
CAS:138-56-7
EINECS: 205-332-1
Molecular Formula: C21H28N2O5
Molecular Weight: 388.4574
InChI: InChI=1/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
Molecular Structure: (C21H28N2O5) Benzamide,N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy- (6CI,7CI,8CI);4-(2-Dimethylaminoet...
Properties
Density:1.131 g/cm3
Specification:

The Trimethobenzamide, with the CAS registry number 138-56-7, is also known as 4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine. Its EINECS registry number is 205-332-1. This chemical's molecular formula is C21H28N2O5 and molecular weight is 388.46. Its IUPAC name is called N-[[4-(2-dimethylaminoethyloxy)phenyl]methyl]-3,4,5-trimethoxybenzamide. This chemical's classification codes are Antiemetics; Autonomic Agents; Central Nervous System Agents; Gastrointestinal Agents; Peripheral Nervous System Agents.

Physical properties of Trimethobenzamide: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.96; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 13.58; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 108.69 cm3; (14)Molar Volume: 343.2 cm3; (15)Surface Tension: 40.1 dyne/cm; (16)Density: 1.131 g/cm3; (17)Flash Point: 260.4 °C; (18)Enthalpy of Vaporization: 77.69 kJ/mol; (19)Boiling Point: 506.9 °C at 760 mmHg; (20)Vapour Pressure: 2.13E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
(2)InChI: InChI=1S/C21H28N2O5/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)
(3)InChIKey: FEZBIKUBAYAZIU-UHFFFAOYSA-N

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