ethyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: ethyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: ethyl 3-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazine-1-carbonyl]-5-nitro-benzoic acid ethyl ester Formula: C22H30N4O6 MolecularWeight: 446.4968

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H30N4O6/c1-2-32-22(29)18-13-17(14-19(15-18)26(30)31)21(28)25-11-9-23(10-12-25)16-20(27)24-7-5-3-4-6-8-24/h13-15H,2-12,16H2,1H3