[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(3-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 4-(3-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3-methylpiperidino)-3-nitro-benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C21H25N5O5 MolecularWeight: 427.4537

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5O5/c1-16-5-2-10-25(14-16)18-7-6-17(13-19(18)26(29)30)21(28)31-15-20(27)24(11-3-8-22)12-4-9-23/h6-7,13,16H,2-5,10-12,14-15H2,1H3