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

Systemtic Name: ethyl 3-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]carbonyl]-5-nitro-benzoate Openeye Name: ethyl 3-nitro-5-[4-(p-tolylmethyl)-1,4-diazepane-1-carbonyl]benzoate CAS Name: 3-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(4-methylbenzyl)-1,4-diazepane-1-carbonyl]-5-nitro-benzoic acid ethyl ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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