(phenylmethyl) 4-[3-(4-acetyloxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[3-(4-acetyloxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[3-(4-acetoxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-(4-acetyloxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[3-(4-acetyloxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-(4-acetoxyphenyl)-2-(methylamino)propyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C25H33N3O4 MolecularWeight: 439.54722

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)CC(CN2CCCN(CC2)C(=O)OCC3=CC=CC=C3)NC

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)CC(CN2CCCN(CC2)C(=O)OCC3=CC=CC=C3)NC

InChI

InChI=1S/C25H33N3O4/c1-20(29)32-24-11-9-21(10-12-24)17-23(26-2)18-27-13-6-14-28(16-15-27)25(30)31-19-22-7-4-3-5-8-22/h3-5,7-12,23,26H,6,13-19H2,1-2H3