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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
Loading 3D structure...
Basic Information
CAS Registry Number:
7081-53-0
Molecular Formula:
C24H33ClN2O3
Molecular Mass:
432.99 g/mol
Names and Synonyms:
2-Pyrrolidinone, 1-Ethyl-4-[2-(4-Morpholinyl)Ethyl]-3,3-Diphenyl-, Hydrochloride, Hydrate (1:1:1)
2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, hydrochloride, hydrate (1:1:1)
2-Pyrrolidinone, 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-, monohydrochloride, monohydrate
2-Pyrrolidinone, 1-ethyl-4-[2-(4-morpholinyl)ethyl]-3,3-diphenyl-, monohydrochloride, monohydrate
AHR 619
Doxapram hydrochloride hydrate
1-Ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone hydrochloride hydrate
Doxapram hydrochloride monohydrate
1-Ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrate hydrochloride
Identifiers:
SMILES:
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O
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
Key Properties
Melting Point
217-219 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.99 g/mol | CAS Common Chemistry |
| 432.9920000000001 g/mol | RDKit | |
| 432.21797059599993 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 122.14580000000005 | RDKit |
