ethyl 3-nitro-5-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: ethyl 3-nitro-5-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: ethyl 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[4-(phenylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitrobenzoate Traditional Name: 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitro-benzoic acid ethyl ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-2-30-22(27)19-13-18(14-20(15-19)25(28)29)21(26)24-10-6-9-23(11-12-24)16-17-7-4-3-5-8-17/h3-5,7-8,13-15H,2,6,9-12,16H2,1H3