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Trimethobenzamide Hydrochloride
CAS: 554-92-7 | C21H29ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-92-7
Molecular Formula:
C21H29ClN2O5
Molecular Mass:
424.93 g/mol
Names and Synonyms:
Trimethobenzamide Hydrochloride
Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-, hydrochloride (1:1)
Benzamide, N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-, monohydrochloride
Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-, monohydrochloride
Benzamide, N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-, hydrochloride
N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide hydrochloride
4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine hydrochloride
Tigan hydrochloride
Trimethobenzamide hydrochloride
Tigan
Ro 2-9578
Xametina
Anaus
Identifiers:
SMILES:
COc1cc(C(O)=NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.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
Key Properties
Melting Point
187.5-190 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.93 g/mol | CAS Common Chemistry |
| 424.9250000000001 g/mol | RDKit | |
| 424.176499708 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NCC1=CC=C(OCCN(C)C)C=C1)C2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WIIZEEPFHXAUND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187.5-190 °C | CAS Common Chemistry |
| Name | Trimethobenzamide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.75 Ų | RDKit |
| LogP | 3.579400000000003 | RDKit |
| Molar Refractivity | 116.70680000000006 | RDKit |
