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Molecule
Ranolazine
CAS: 95635-55-5 · C24H33N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95635-55-5
- Molecular Formula
- C24H33N3O4
- Molecular Mass
- 427.55 g/mol
Identifiers
CAS Registry Number
95635-55-5
SMILES
COc1ccccc1OCC(O)CN1CCN(CC(O)=Nc2c(C)cccc2C)CC1
InChI Key
XKLMZUWKNUAPSZ-UHFFFAOYSA-N
InChI
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
Names and Synonyms
- Ranolazine Common Name
- 1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]- Synonym
- 1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-, (±)- Synonym
- N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-piperazineacetamide Synonym
- (±)-Ranolazine Synonym
- Ranolazine Synonym
- CVT 303 Synonym
- Ranexa Synonym
- RS 43285-003 Synonym
- Renexa Synonym
- 4-(Pyrimidin-2-ylmethyl)-7-(4-(trifluoromethyl)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.55 g/mol | CAS Common Chemistry |
| 427.5450000000002 g/mol | RDKit | |
| 427.545 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)CN2CCN(CC2)CC(O)COC=3C=CC=CC3OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) | CAS Common Chemistry |
| InChI Key | InChIKey=XKLMZUWKNUAPSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ranolazine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| 77.3 Ų | chempirical lib | |
| LogP | 2.9575400000000007 | RDKit |
| 2.9575 | RDKit | |
| Molar Refractivity | 123.01560000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 427.24710653600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 427.55 g/mol. Edit any field — others recompute live.
