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Molecule
1-Propanone, 3-[4-(2-Ethoxy-2-Phenylethyl)-1-Piperazinyl]-2-Methyl-1-Phenyl-, Hydrochloride (1:2)
CAS: 10402-53-6 · C24H34Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10402-53-6
- Molecular Formula
- C24H34Cl2N2O2
- Molecular Mass
- 453.45 g/mol
Identifiers
CAS Registry Number
10402-53-6
SMILES
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1.Cl.Cl
InChI Key
BPMQVOKMMQFZGV-UHFFFAOYSA-N
InChI
InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H
Names and Synonyms
- 1-Propanone, 3-[4-(2-Ethoxy-2-Phenylethyl)-1-Piperazinyl]-2-Methyl-1-Phenyl-, Hydrochloride (1:2) Systematic Name
- 1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-, hydrochloride (1:2) Synonym
- Propiophenone, 3-[4-(β-ethoxyphenethyl)-1-piperazinyl]-2-methyl-, dihydrochloride Synonym
- 1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-, dihydrochloride Synonym
- 746CE Synonym
- Eprazinone hydrochloride Synonym
- Eftapan Synonym
- Eprazinone dihydrochloride Synonym
- Resplen Synonym
- Mucitux Synonym
- NSC 317935 Synonym
- 3-[4-(β-Ethoxyphenethyl)-1-piperazinyl]-2-methylpropiophenone dihydrochloride Synonym
- 3-[4-(2-Ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-1-propanone dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.45 g/mol | CAS Common Chemistry |
| 453.4540000000001 g/mol | RDKit | |
| 453.454 g/mol | RDKit | |
| 453.448 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1)C(C)CN2CCN(CC2)CC(OCC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BPMQVOKMMQFZGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanone, 3-[4-(2-ethoxy-2-phenylethyl)-1-piperazinyl]-2-methyl-1-phenyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.78 Ų | RDKit |
| 32.32 Ų | chempirical lib | |
| LogP | 4.744400000000007 | RDKit |
| 4.7444 | RDKit | |
| Molar Refractivity | 128.12150000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 452.199733688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 453.45 g/mol. Edit any field — others recompute live.
