Donepezil

C₂₄H₂₉NO₃CAS 120014-06-4379.50 g/mol

Open in Covalent MOL file

Ether Ketone Tertiary amine

Properties

Molecular formula: C₂₄H₂₉NO₃
Molar mass: 379.50 g/mol
Exact mass: 379.2147 Da
pKa: 9.08
logP: 4.36Crippen estimate
Polar surface area: 38.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6

Hazards

Danger

H300 Fatal if swallowed88.9% of notifiers
H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation22.2% of notifiers
H335 May cause respiratory irritation11.1% of notifiers
H413 May cause long lasting harmful effects to aquatic life11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

120014-06-4

SMILES

COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2

InChIKey

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

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Names and synonyms

9 names

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
(±)-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

Work with Donepezil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Donepezil hydrochloride120011-70-3Salt Donepezil hydrochloride110119-84-1Salt

Similar compounds

4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine120014-30-464 % similar 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride120013-39-062 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-746 % similar Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-442 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-842 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-841 % similar 1-(Phenylmethyl)-4-piperidinemethanol67686-01-539 % similar (1-Benzyl-4-piperidinyl)methylamine88915-26-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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