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Donepezil Open Ring Impurity

CAT: 1596-AR-D03880-06Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-D03880-06Size:150
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CAS Number
197010-25-6
Synonyms
4,5-Dimethoxy-2-[2-oxo-3-[1- (phenylmethyl) -4-piperidinyl]propyl]benzoic Acid;2- (3- (1-Benzylpiperidin-4-yl) -2-oxopropyl) -4,5-dimethoxybenzoic Acid
Molecular Formula
C24H29NO5
Molecular Weight
411.49
API Name
Donepezil

Chemical Information

2-(3-(1-Benzylpiperidin-4-yl)-2-oxopropyl)-4,5-dimethoxybenzoic acid
CAS Number197010-25-6
PubChem CID60150268
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid
Molecular FormulaC24H29NO5
Molecular Weight411.5
XLogP0.9
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity554
SMILES
COC1=C(C=C(C(=C1)CC(=O)CC2CCN(CC2)CC3=CC=CC=C3)C(=O)O)OC
InChI
InChI=1S/C24H29NO5/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28)
InChIKey
YIAUAIMWYFAKMQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-(1-Benzylpiperidin-4-yl)-2-oxopropyl)-4,5-dimethoxybenzoic acid
CAS: 197010-25-6
CID: 60150268
Formula: C24H29NO5
MW: 411.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.5
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass411.20457303
Monoisotopic Mass411.20457303
Topological Polar Surface Area76.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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