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

Systemtic Name: [2-[furan-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[2-furylmethyl(methyl)amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[2-furanylmethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[2-furfuryl(methyl)amino]-2-keto-ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CO1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CC=CO1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6/c1-22(14-17-7-6-12-29-17)20(25)15-30-21(26)16-8-9-18(19(13-16)24(27)28)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11,14-15H2,1H3