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Molecule
Donepezil
CAS: 120014-06-4 · C24H29NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120014-06-4
- Molecular Formula
- C24H29NO3
- Molecular Mass
- 379.50 g/mol
Identifiers
CAS Registry Number
120014-06-4
SMILES
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChI Key
ADEBPBSSDYVVLD-UHFFFAOYSA-N
InChI
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Names and Synonyms
- Donepezil Common Name
- 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]- Synonym
- 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one Synonym
- Donepezil Synonym
- (±)-E 2020 Synonym
- 1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine Synonym
- Neuripezil Synonym
- Tonizep Synonym
- 2-(1-Benzyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one Synonym
- 2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one Synonym
- 2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.50 g/mol | CAS Common Chemistry |
| 379.50000000000017 g/mol | RDKit | |
| 379.5 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCN(CC=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ADEBPBSSDYVVLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Donepezil | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 4.361100000000004 | RDKit |
| 4.3611 | RDKit | |
| Molar Refractivity | 110.13050000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 379.214743788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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80
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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 = 379.50 g/mol. Edit any field — others recompute live.
