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Molecule
Eperisone
CAS: 64840-90-0 · C17H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64840-90-0
- Molecular Formula
- C17H25NO
- Molecular Mass
- 259.39 g/mol
Identifiers
CAS Registry Number
64840-90-0
SMILES
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChI Key
SQUNAWUMZGQQJD-UHFFFAOYSA-N
InChI
InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
Names and Synonyms
- Eperisone Synonym
- 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)- Synonym
- 1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone Synonym
- Eperisone Synonym
- 4′-Ethyl-2-methyl-3-piperidinopropiophenone Synonym
- (±)-Eperisone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.39 g/mol | CAS Common Chemistry |
| 259.3929999999999 g/mol | RDKit | |
| 259.393 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CC)C(C)CN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQUNAWUMZGQQJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Eperisone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 3.5537000000000027 | RDKit |
| 3.5537 | RDKit | |
| Molar Refractivity | 79.60550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 259.19361442 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
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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 = 259.39 g/mol. Edit any field — others recompute live.
