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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
Names and Synonyms:
Donepezil
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-
2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one
Donepezil
(±)-E 2020
1-Benzyl-4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidine
Neuripezil
Tonizep
2-(1-Benzyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one
2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 | 379.50 g/mol | CAS Common Chemistry |
| 379.50000000000017 g/mol | RDKit | |
| 379.214743788 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 |
| LogP | 4.361100000000004 | RDKit |
| Molar Refractivity | 110.13050000000005 | RDKit |
