chempirical

N-Methylparoxetine

C20H22FNO3CAS 110429-36-2343.40 g/mol

Open in Covalent MOL file
NFOOO
AcetalAryl halideEtherTertiary 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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
R, Sin SMILES atom order

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

Weigh it out

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 (3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol105812-81-555 % similar Rel-(3R,4S)-4-(4-fluorophenyl)-1-methyl-3-piperidinemethanol109887-53-855 % similar Sesamolin526-07-833 % similar Pimavanserin706779-91-133 % similar Asarinin133-04-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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