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

Systemtic Name: methyl 3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]carbonyl]-5-nitro-benzoate Openeye Name: methyl 3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-nitro-5-(4-p-anisyl-1,4-diazepane-1-carbonyl)benzoic acid methyl ester Formula: C22H25N3O6 MolecularWeight: 427.4504

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H25N3O6/c1-30-20-6-4-16(5-7-20)15-23-8-3-9-24(11-10-23)21(26)17-12-18(22(27)31-2)14-19(13-17)25(28)29/h4-7,12-14H,3,8-11,15H2,1-2H3