3-[[4-(1,3-benzodioxol-5-ylcarbonyl)-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylcarbonyl)-1,4-diazepan-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile CAS Name: 3-[[4-[1,3-benzodioxol-5-yl(oxo)methyl]-1,4-diazepan-1-yl]methyl]benzonitrile IUPAC Name: 3-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile Traditional Name: 3-[(4-piperonyloyl-1,4-diazepan-1-yl)methyl]benzonitrile Formula: C21H21N3O3 MolecularWeight: 363.40974

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC=CC(=C4)C#N

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC=CC(=C4)C#N

InChI

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