2-(1-adamantyl)-1-[4-[3-(2,2-dimethylpropylamino)-4-nitro-phenyl]piperazin-1-yl]ethanone

Systemtic Name: 2-(1-adamantyl)-1-[4-[3-(2,2-dimethylpropylamino)-4-nitro-phenyl]piperazin-1-yl]ethanone Openeye Name: 2-(1-adamantyl)-1-[4-[3-(2,2-dimethylpropylamino)-4-nitro-phenyl]piperazin-1-yl]ethanone CAS Name: 2-(1-adamantyl)-1-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]-1-piperazinyl]ethanone IUPAC Name: 2-(1-adamantyl)-1-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone Traditional Name: 2-(1-adamantyl)-1-[4-[3-(neopentylamino)-4-nitro-phenyl]piperazino]ethanone Formula: C27H40N4O3 MolecularWeight: 468.6315

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CNC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)CNC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C27H40N4O3/c1-26(2,3)18-28-23-13-22(4-5-24(23)31(33)34)29-6-8-30(9-7-29)25(32)17-27-14-19-10-20(15-27)12-21(11-19)16-27/h4-5,13,19-21,28H,6-12,14-18H2,1-3H3