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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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