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Molecule
Trimethobenzamide Hydrochloride
CAS: 554-92-7 · C21H29ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 554-92-7
- Molecular Formula
- C21H29ClN2O5
- Molecular Mass
- 424.93 g/mol
Identifiers
CAS Registry Number
554-92-7
SMILES
COc1cc(C(O)=NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl
InChI Key
WIIZEEPFHXAUND-UHFFFAOYSA-N
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
Names and Synonyms
- Trimethobenzamide Hydrochloride Common Name
- Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-, hydrochloride (1:1) Synonym
- Benzamide, N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-, monohydrochloride Synonym
- Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-, monohydrochloride Synonym
- Benzamide, N-[p-[2-(dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxy-, hydrochloride Synonym
- N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide hydrochloride Synonym
- 4-(2-Dimethylaminoethoxy)-N-(3,4,5-trimethoxybenzoyl)benzylamine hydrochloride Synonym
- Tigan hydrochloride Synonym
- Trimethobenzamide hydrochloride Synonym
- Tigan Synonym
- Ro 2-9578 Synonym
- Xametina Synonym
- Anaus Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.93 g/mol | CAS Common Chemistry |
| 424.9250000000001 g/mol | RDKit | |
| 424.925 g/mol | RDKit | |
| 424.922 g/mol | chempirical lib | |
| 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 |
| 72.52 Ų | chempirical lib | |
| LogP | 3.579400000000003 | RDKit |
| 3.5794 | RDKit | |
| Molar Refractivity | 116.70680000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 424.176499708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 424.93 g/mol. Edit any field — others recompute live.
