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Molecule
(±)-Trimebutine
CAS: 39133-31-8 · C22H29NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39133-31-8
- Molecular Formula
- C22H29NO5
- Molecular Mass
- 387.48 g/mol
Identifiers
CAS Registry Number
39133-31-8
SMILES
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChI Key
LORDFXWUHHSAQU-UHFFFAOYSA-N
InChI
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
Names and Synonyms
- (±)-Trimebutine Synonym
- Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester Synonym
- Trimebutine Synonym
- (±)-Trimebutine Synonym
- Triton Synonym
- Triton (pharmaceutical) Synonym
- [2-(Dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate Synonym
- 2-(Dimethylamino)-2-phenylbutyl (-)-3,4,5-trimethoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.48 g/mol | CAS Common Chemistry |
| 387.47600000000006 g/mol | RDKit | |
| 387.476 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C=1C=CC=CC1)(N(C)C)CC)C2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LORDFXWUHHSAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | (±)-Trimebutine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.23000000000001 Ų | RDKit |
| 57.23 Ų | RDKit | |
| 57.0 Ų | chempirical lib | |
| LogP | 3.7363000000000026 | RDKit |
| 3.7363 | RDKit | |
| 4.09 | chempirical lib | |
| Molar Refractivity | 108.47850000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 387.2045730280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 387.48 g/mol. Edit any field — others recompute live.
