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Molecule
2-Pyrrolidinone, 1-Ethyl-4-[2-(4-Morpholinyl)Ethyl]-3,3-Diphenyl-, Hydrochloride, Hydrate (1:1:1)
CAS: 7081-53-0 · C24H33ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7081-53-0
- Molecular Formula
- C24H33ClN2O3
- Molecular Mass
- 432.99 g/mol
Identifiers
CAS Registry Number
7081-53-0
SMILES
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O
InChI Key
ZOMBFZRWMLIDPX-UHFFFAOYSA-N
InChI
InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2
Names and Synonyms
- 2-Pyrrolidinone, 1-Ethyl-4-[2-(4-Morpholinyl)Ethyl]-3,3-Diphenyl-, Hydrochloride, Hydrate (1:1:1) Systematic Name
- 2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate (1:1:1) Synonym
- 2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-, monohydrochloride, monohydrate Synonym
- 2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, monohydrochloride, monohydrate Synonym
- AHR 619 Synonym
- Doxapram hydrochloride hydrate Synonym
- 1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone hydrochloride hydrate Synonym
- Doxapram hydrochloride monohydrate Synonym
- 1-Ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.99 g/mol | CAS Common Chemistry |
| 432.9920000000001 g/mol | RDKit | |
| 432.992 g/mol | RDKit | |
| 432.989 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N(CC)CC(CCN2CCOCC2)C1(C=3C=CC=CC3)C=4C=CC=CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOMBFZRWMLIDPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C | CAS Common Chemistry |
| Name | 2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.28 Ų | RDKit |
| LogP | 2.7704000000000018 | RDKit |
| 2.7704 | RDKit | |
| Molar Refractivity | 122.14580000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 432.21797059599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 432.99 g/mol. Edit any field — others recompute live.
