[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O5/c1-16-7-6-12-23(14-16)18-9-8-17(13-19(18)24(27)28)21(26)29-15-20(25)22-10-4-2-3-5-11-22/h8-9,13,16H,2-7,10-12,14-15H2,1H3