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Molecule
2-((2R)-2-Hydroxy-3-[[4-(3-Oxo-4-Morpholinyl)Phenyl]Amino]Propyl)-1H-Isoindole-1,3(2H)-Dione
CAS: 446292-07-5 · C21H21N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446292-07-5
- Molecular Formula
- C21H21N3O5
- Molecular Mass
- 395.42 g/mol
Identifiers
CAS Registry Number
446292-07-5
SMILES
O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1
InChI Key
CKFVSMPWXAASIQ-MRXNPFEDSA-N
InChI
InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2/t16-/m1/s1
Names and Synonyms
- 2-((2R)-2-Hydroxy-3-[[4-(3-Oxo-4-Morpholinyl)Phenyl]Amino]Propyl)-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]- Synonym
- 2-[(2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-1H-isoindole-1,3(2H)-dione Synonym
- 2-((2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl)-1H-isoindole-1,3(2H)-dione Synonym
- 2-[(2R)-2-Hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.42 g/mol | CAS Common Chemistry |
| 395.4150000000002 g/mol | RDKit | |
| 395.415 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CC(O)CNC3=CC=C(C=C3)N4C(=O)COCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKFVSMPWXAASIQ-MRXNPFEDSA-N | CAS Common Chemistry |
| Name | 2-((2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.18 Ų | RDKit |
| 98.72 Ų | chempirical lib | |
| LogP | 1.1187999999999996 | RDKit |
| 1.1188 | RDKit | |
| Molar Refractivity | 105.91950000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 395.14812077199997 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 = 395.42 g/mol. Edit any field — others recompute live.
