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

Systemtic Name: [(2R)-1-[methyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [(1R)-1-methyl-2-(N-methylanilino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [(1R)-2-keto-1-methyl-2-(N-methylanilino)ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](C(=O)N(C)C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-17(22(27)24(2)19-10-6-5-7-11-19)31-23(28)18-12-13-20(21(16-18)26(29)30)25-14-8-3-4-9-15-25/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3/t17-/m1/s1