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

Systemtic Name: ethyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-nitro-5-(4-piperonylpiperazine-1-carbonyl)benzoic acid ethyl ester Formula: C22H23N3O7 MolecularWeight: 441.43392

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O7/c1-2-30-22(27)17-10-16(11-18(12-17)25(28)29)21(26)24-7-5-23(6-8-24)13-15-3-4-19-20(9-15)32-14-31-19/h3-4,9-12H,2,5-8,13-14H2,1H3