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Molecule
Itopride Hydrochloride
CAS: 122892-31-3 · C20H27ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122892-31-3
- Molecular Formula
- C20H27ClN2O4
- Molecular Mass
- 394.90 g/mol
Identifiers
CAS Registry Number
122892-31-3
SMILES
COc1ccc(C(O)=NCc2ccc(OCCN(C)C)cc2)cc1OC.Cl
InChI Key
ZTOUXLLIPWWHSR-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2O4.ClH/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);1H
Names and Synonyms
- Itopride Hydrochloride Synonym
- Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-, hydrochloride (1:1) Synonym
- Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-, monohydrochloride Synonym
- HSR 803 Synonym
- Itopride hydrochloride Synonym
- Ganaton Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.90 g/mol | CAS Common Chemistry |
| 394.89900000000006 g/mol | RDKit | |
| 394.899 g/mol | RDKit | |
| 394.896 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NCC1=CC=C(OCCN(C)C)C=C1)C2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N2O4.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZTOUXLLIPWWHSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-196 °C | CAS Common Chemistry |
| Name | Itopride hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 3.5708000000000033 | RDKit |
| 3.5708 | RDKit | |
| Molar Refractivity | 110.15480000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 394.165935024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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.
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MW = 394.90 g/mol. Edit any field — others recompute live.
