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1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-(4-bromophenyl)-2-propenoyl]piperazine

View entire compound with spectra: 2 NMR

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-(4-bromophenyl)-2-propenoyl]piperazine
SpectraBase Compound ID 23js9fYnNfg
InChI InChI=1S/C21H21BrN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-4+
InChIKey FVLPXUQOYNZACE-XBXARRHUSA-N
Mol Weight 429.31 g/mol
Molecular Formula C21H21BrN2O3
Exact Mass 428.073556 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HllZkEnEXRz
Name 1-(1,3-Benzodioxol-5-ylmethyl)-4-[(2E)-3-(4-bromophenyl)-2-propenoyl]piperazine
Comments Computed using HOSE algorithm
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Exact Mass 428.073555541 u
Formula C21H21BrN2O3
InChI InChI=1S/C21H21BrN2O3/c22-18-5-1-16(2-6-18)4-8-21(25)24-11-9-23(10-12-24)14-17-3-7-19-20(13-17)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-4+
InChIKey FVLPXUQOYNZACE-XBXARRHUSA-N
Molecular Weight 429.314 g/mol
SMILES C=1C(Br)=CC=C(\C=C\C(=O)N2CCN(CC2)CC2=CC=3OCOC3C=C2)C1