5-[3-nitro-4,5-bis(oxidanyl)phenyl]-1-[4-(phenylmethyl)piperazin-1-yl]pentan-1-one

Systemtic Name: 5-[3-nitro-4,5-bis(oxidanyl)phenyl]-1-[4-(phenylmethyl)piperazin-1-yl]pentan-1-one Openeye Name: 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitro-phenyl)pentan-1-one CAS Name: 5-(3,4-dihydroxy-5-nitrophenyl)-1-[4-(phenylmethyl)-1-piperazinyl]-1-pentanone IUPAC Name: 1-(4-benzylpiperazin-1-yl)-5-(3,4-dihydroxy-5-nitrophenyl)pentan-1-one Traditional Name: 1-(4-benzylpiperazino)-5-(3,4-dihydroxy-5-nitro-phenyl)pentan-1-one Formula: C22H27N3O5 MolecularWeight: 413.46688

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C(=O)CCCCC3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)CCCCC3=CC(=C(C(=C3)O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O5/c26-20-15-18(14-19(22(20)28)25(29)30)8-4-5-9-21(27)24-12-10-23(11-13-24)16-17-6-2-1-3-7-17/h1-3,6-7,14-15,26,28H,4-5,8-13,16H2