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Molecule
Tofisopam
CAS: 22345-47-7 · C22H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22345-47-7
- Molecular Formula
- C22H26N2O4
- Molecular Mass
- 382.46 g/mol
Identifiers
CAS Registry Number
22345-47-7
SMILES
CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChI Key
RUJBDQSFYCKFAA-UHFFFAOYSA-N
InChI
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
Names and Synonyms
- Tofisopam Common Name
- 5H-2,3-Benzodiazepine, 1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl- Synonym
- 1-(3,4-Dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine Synonym
- Tofisopam Synonym
- Grandaxin Synonym
- EGYT 341 Synonym
- 7,8-Dimethoxy-1-(3,4-dimethoxyphenyl)-5-ethyl-4-methyl-5H-2,3-benzodiazepine Synonym
- Seriel Synonym
- 1-(3,4-Dimethoxyphenyl)-4-methyl-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine Synonym
- Nodeprine Synonym
- 1-(3,4-Dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-benzo[d][1,2]diazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.46 g/mol | CAS Common Chemistry |
| 382.4600000000002 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(C)C(C=2C=C(OC)C(OC)=CC2C1C=3C=CC(OC)=C(OC)C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUJBDQSFYCKFAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.5 °C | CAS Common Chemistry |
| Name | Tofisopam | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.640000000000015 Ų | RDKit |
| 61.64 Ų | RDKit | |
| LogP | 4.441500000000004 | RDKit |
| 4.4415 | RDKit | |
| Molar Refractivity | 110.87200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 382.18925731199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 382.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H26N2O4.
