methyl 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-nitro-benzoate Openeye Name: methyl 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-nitro-benzoate CAS Name: 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-5-nitrobenzoate Traditional Name: 5-nitro-2-(4-p-anisyl-1,4-diazepan-1-yl)benzoic acid methyl ester Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5/c1-28-18-7-4-16(5-8-18)15-22-10-3-11-23(13-12-22)20-9-6-17(24(26)27)14-19(20)21(25)29-2/h4-9,14H,3,10-13,15H2,1-2H3