[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[3-(2-phenylethynyl)phenyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone Traditional Name: [3-(2-phenylethynyl)phenyl]-(4-piperonylpiperazino)methanone Formula: C27H24N2O3 MolecularWeight: 424.49106

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC(=C4)C#CC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC(=C4)C#CC5=CC=CC=C5

InChI

InChI=1S/C27H24N2O3/c30-27(24-8-4-7-22(17-24)10-9-21-5-2-1-3-6-21)29-15-13-28(14-16-29)19-23-11-12-25-26(18-23)32-20-31-25/h1-8,11-12,17-18H,13-16,19-20H2