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| CAS No.: | 138-56-7 |
|---|---|
| Name: | Trimethobenzamide |
| Molecular Structure: | |
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| Formula: | C21H28N2O5 |
| Molecular Weight: | 388.464 |
| 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; |
| EINECS: | 205-332-1 |
| Density: | 1.131 g/cm3 |
| Boiling Point: | 506.9 °C at 760 mmHg |
| Flash Point: | 260.4 °C |
| PSA: | 69.26000 |
| LogP: | 2.97370 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 25245-29-8
5-iodo-1,2,3-trimethoxybenzene
- 201230-82-2
carbon monoxide
- 20059-73-8
4-<2-(dimethylamino)ethoxy>benzylamine
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| With triethylamine; triphenylphosphine; bis(dibenzylideneacetone)-palladium(0) In 1,4-dioxane at 80℃; for 18h; Glovebox; Sealed tube; Inert atmosphere; | 99% |
- 20059-73-8
4-<2-(dimethylamino)ethoxy>benzylamine
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| In acetonitrile at 20℃; for 15h; Schlenk technique; Inert atmosphere; | 94% |
- 3840-31-1
(3,4,5-trimethoxyphenyl)methanol
- 20059-73-8
4-<2-(dimethylamino)ethoxy>benzylamine
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; [Ru(PtBuNNHBn)H(CO)Cl] In tert-butyl methyl ether at 70℃; under 760.051 Torr; for 60h; Inert atmosphere; | 94% |
- 3086-62-2
3,4,5-trimethoxybenzamide
- 131028-54-1
(4-(2-(dimethylamino)ethoxy)phenyl)methanol
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; nickel dibromide; sodium t-butanolate In toluene at 130℃; for 48h; Schlenk technique; Inert atmosphere; | 80% |
| Conditions | Yield |
|---|---|
| With 6,6'-diselanediylbis(N-(2-(dimethylamino)ethyl)-3-nitrobenzamide); oxygen; triethyl phosphite In acetonitrile at 30℃; for 18h; Molecular sieve; | 73% |
- 20059-73-8
4-<2-(dimethylamino)ethoxy>benzylamine
- 118-41-2
Eudesmic acid
A
- 138-56-7
Trimethobenzamide
B
- 1445977-41-2
C30H36N2O9
C
- 1445977-42-3
trimethobenzamide
| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide Reagent/catalyst; | A n/a B 0.5% C 4% |
- 20059-73-8
4-<2-(dimethylamino)ethoxy>benzylamine
- 4521-61-3
3,4,5-Trimethoxybenzoyl chloride
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: SOCl2 / 0.5 h / Heating 2: Et3N / CHCl3 / 2 h / Ambient temperature View Scheme |
- 15182-92-0, 87330-48-1
4-(2-dimethylaminoethoxy)benzaldehyde
- 138-56-7
Trimethobenzamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Raney nickel; ethanol; NH3 / 80 °C / 51485.6 Torr / Hydrogenation View Scheme | |
| Multi-step reaction with 2 steps 1: ammonia / methanol / 8 h / 50 - 55 °C / 6000.6 - 7500.75 Torr / Large scale 2: potassium carbonate / ethyl acetate / 2.5 h / 10 °C / Inert atmosphere; Large scale View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium methylate; chlorobenzene 2: Raney nickel; ethanol; NH3 / 80 °C / 51485.6 Torr / Hydrogenation View Scheme | |
| Multi-step reaction with 3 steps 1: sodium carbonate / butanone / 18 h / 25 - 80 °C / Large scale 2: ammonia / methanol / 8 h / 50 - 55 °C / 6000.6 - 7500.75 Torr / Large scale 3: potassium carbonate / ethyl acetate / 2.5 h / 10 °C / Inert atmosphere; Large scale View Scheme |
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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. This chemical is an antiemetic used to prevent nausea and vomiting. Trimethobenzamide is generally considered the most potent antiemetic that does not have effects on the serotonergic, dopaminergic, or histaminergic systems, so it has a lower likelihood of causing undesired side effects.
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