(2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxidanylidene-2-phenyl-propanenitrile

Systemtic Name: (2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxidanylidene-2-phenyl-propanenitrile Openeye Name: (2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-2-phenyl-propanenitrile CAS Name: (2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-oxo-2-phenylpropanenitrile IUPAC Name: (2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-2-phenylpropanenitrile Traditional Name: (2S)-3-keto-2-phenyl-3-(4-piperonylpiperazino)propionitrile Formula: C21H21N3O3 MolecularWeight: 363.40974

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C(C#N)C4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)[C@H](C#N)C4=CC=CC=C4

InChI

InChI=1S/C21H21N3O3/c22-13-18(17-4-2-1-3-5-17)21(25)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)27-15-26-19/h1-7,12,18H,8-11,14-15H2/t18-/m1/s1