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Molecule
Remoxipride
CAS: 80125-14-0 · C16H23BrN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80125-14-0
- Molecular Formula
- C16H23BrN2O3
- Molecular Mass
- 371.28 g/mol
Identifiers
CAS Registry Number
80125-14-0
SMILES
CCN1CCC[C@H]1CN=C(O)c1c(OC)ccc(Br)c1OC
InChI Key
GUJRSXAPGDDABA-NSHDSACASA-N
InChI
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
Names and Synonyms
- Remoxipride Synonym
- Benzamide, 3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxy- Synonym
- Benzamide, 3-bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,6-dimethoxy-, (S)- Synonym
- 3-Bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide Synonym
- Remoxipride Synonym
- (-)-remoxipride Synonym
- (S)-Remoxipride Synonym
- (S)-3-Bromo-N-((1-ethylpyrrolidin-2-yl)methyl)-2,6-dimethoxybenzamide Synonym
- 3-Bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide Synonym
- 3-Bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxy-benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.28 g/mol | CAS Common Chemistry |
| 371.2750000000001 g/mol | RDKit | |
| 371.275 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1N(CC)CCC1)C=2C(OC)=CC=C(Br)C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUJRSXAPGDDABA-NSHDSACASA-N | CAS Common Chemistry |
| Name | Remoxipride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.290000000000006 Ų | RDKit |
| 54.29 Ų | RDKit | |
| 54.06 Ų | chempirical lib | |
| LogP | 3.255200000000001 | RDKit |
| 3.2552 | RDKit | |
| Molar Refractivity | 91.54780000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 370.089204696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 371.28 g/mol. Edit any field — others recompute live.
