methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-nitro-5-(4-piperonylpiperazine-1-carbonyl)benzoic acid methyl ester Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O7/c1-29-21(26)16-9-15(10-17(11-16)24(27)28)20(25)23-6-4-22(5-7-23)12-14-2-3-18-19(8-14)31-13-30-18/h2-3,8-11H,4-7,12-13H2,1H3