N-Methylparoxetine

C₂₀H₂₂FNO₃CAS 110429-36-2343.40 g/mol

Open in Covalent MOL file

Acetal Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₂₀H₂₂FNO₃
Molar mass: 343.40 g/mol
Exact mass: 343.1584 Da
logP: 3.67Crippen estimate
Polar surface area: 30.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4
Stereocentres: R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed92.7% of notifiers
H400 Very toxic to aquatic life92.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects92.7% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P316, P321, P330, P391, P405, P501

Identifiers

CAS number

110429-36-2

SMILES

CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1

InChIKey

MOJZPKOBKCXNKG-YJBOKZPZSA-N

InChI

InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S,4R)-
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S-trans)-
(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine
(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine

Work with N-Methylparoxetine

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

Similar compounds

(-)-Paroxetine61869-08-764 % similar Paroxetine hydrochloride78246-49-860 % similar Paroxetine hydrochloride hemihydrate110429-35-157 % similar (-)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-N-methylpiperidine105812-81-555 % similar Rel-(3R,4S)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol109887-53-855 % similar N-[(4-Fluorophenyl)methyl]-1-methyl-4-piperidinamine359878-47-034 % similar Sesamolin526-07-833 % similar Pimavanserin706779-91-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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