3,3-dimethyl-1-[4-(2-nitro-4-piperazin-1-ylcarbonyl-phenyl)-1,4-diazepan-1-yl]butan-1-one

Systemtic Name: 3,3-dimethyl-1-[4-(2-nitro-4-piperazin-1-ylcarbonyl-phenyl)-1,4-diazepan-1-yl]butan-1-one Openeye Name: 3,3-dimethyl-1-[4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]butan-1-one CAS Name: 3,3-dimethyl-1-[4-[2-nitro-4-[oxo(1-piperazinyl)methyl]phenyl]-1,4-diazepan-1-yl]-1-butanone IUPAC Name: 3,3-dimethyl-1-[4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]butan-1-one Traditional Name: 3,3-dimethyl-1-[4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]butan-1-one Formula: C22H33N5O4 MolecularWeight: 431.52852

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCNCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)CC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCNCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H33N5O4/c1-22(2,3)16-20(28)25-10-4-9-24(13-14-25)18-6-5-17(15-19(18)27(30)31)21(29)26-11-7-23-8-12-26/h5-6,15,23H,4,7-14,16H2,1-3H3