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

Systemtic Name: ethyl 3-nitro-5-[4-(phenylmethyl)piperazin-1-yl]carbonyl-benzoate Openeye Name: ethyl 3-(4-benzylpiperazine-1-carbonyl)-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-(4-benzylpiperazine-1-carbonyl)-5-nitrobenzoate Traditional Name: 3-(4-benzylpiperazine-1-carbonyl)-5-nitro-benzoic acid ethyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-2-29-21(26)18-12-17(13-19(14-18)24(27)28)20(25)23-10-8-22(9-11-23)15-16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3