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Molecule
Itopride
CAS: 122898-67-3 · C20H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122898-67-3
- Molecular Formula
- C20H26N2O4
- Molecular Mass
- 358.44 g/mol
Identifiers
CAS Registry Number
122898-67-3
SMILES
COc1ccc(C(O)=NCc2ccc(OCCN(C)C)cc2)cc1OC
InChI Key
QQQIECGTIMUVDS-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
Names and Synonyms
- Itopride Synonym
- Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy- Synonym
- N-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide Synonym
- Itopride Synonym
- N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.44 g/mol | CAS Common Chemistry |
| 358.4380000000001 g/mol | RDKit | |
| 358.438 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1=CC=C(OCCN(C)C)C=C1)C2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=QQQIECGTIMUVDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110.5 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Itopride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.519999999999996 Ų | RDKit |
| 63.52 Ų | RDKit | |
| 63.29 Ų | chempirical lib | |
| LogP | 3.149000000000002 | RDKit |
| 3.149 | RDKit | |
| 3.24 | chempirical lib | |
| Molar Refractivity | 102.90680000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 358.189257312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 358.44 g/mol. Edit any field — others recompute live.
