(phenylmethyl) 2-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]ethanoate

Systemtic Name: (phenylmethyl) 2-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]ethanoate Openeye Name: benzyl 2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]acetate CAS Name: 2-[[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]amino]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]acetate Traditional Name: 2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]acetic acid benzyl ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCC(=O)OCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCC(=O)OCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c26-21(30-16-17-8-4-3-5-9-17)15-23-22(27)18-10-11-19(20(14-18)25(28)29)24-12-6-1-2-7-13-24/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2,(H,23,27)