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Molecule
Trimetazidine
CAS: 5011-34-7 · C14H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5011-34-7
- Molecular Formula
- C14H22N2O3
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
5011-34-7
SMILES
COc1ccc(CN2CCNCC2)c(OC)c1OC
InChI Key
UHWVSEOVJBQKBE-UHFFFAOYSA-N
InChI
InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
Names and Synonyms
- Trimetazidine Synonym
- Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]- Synonym
- Piperazine, 1-(2,3,4-trimethoxybenzyl)- Synonym
- 1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine Synonym
- Trimetazidine Synonym
- 1-(2,3,4-Trimethoxybenzyl)piperazine Synonym
- Preductal Synonym
- Vasorel Synonym
- 4-(2,3,4-Trimethoxybenzyl)piperazine Synonym
- Preductal MB Synonym
- Trimetazidine (TMZ) Synonym
- TMZ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.34099999999995 g/mol | RDKit | |
| 266.341 g/mol | RDKit | |
| Boiling Point | 202.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C(OC)=C1OC)CN2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHWVSEOVJBQKBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimetazidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.96000000000001 Ų | RDKit |
| 42.96 Ų | RDKit | |
| 42.73 Ų | chempirical lib | |
| LogP | 1.1176 | RDKit |
| Molar Refractivity | 74.24470000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 266.163042564 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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0 ppm
| 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.
External Resources
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MW = 266.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22N2O3.
