4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-benzamide

Systemtic Name: 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-benzamide Openeye Name: 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-benzamide CAS Name: 4-(1-azepanyl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide IUPAC Name: 4-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-nitrobenzamide Traditional Name: 4-(azepan-1-yl)-3-nitro-N-piperonyl-benzamide Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c25-21(22-13-15-5-8-19-20(11-15)29-14-28-19)16-6-7-17(18(12-16)24(26)27)23-9-3-1-2-4-10-23/h5-8,11-12H,1-4,9-10,13-14H2,(H,22,25)