[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-16-6-7-17(14-20(16)25(28)29)22(27)30-15-21(26)23-18-8-10-19(11-9-18)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3,(H,23,26)