2-(1-adamantyl)-1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]piperazin-1-yl]ethanone

Systemtic Name: 2-(1-adamantyl)-1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]piperazin-1-yl]ethanone Openeye Name: 2-(1-adamantyl)-1-[4-[3-(benzylamino)-4-nitro-phenyl]piperazin-1-yl]ethanone CAS Name: 2-(1-adamantyl)-1-[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]ethanone IUPAC Name: 2-(1-adamantyl)-1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]ethanone Traditional Name: 2-(1-adamantyl)-1-[4-[3-(benzylamino)-4-nitro-phenyl]piperazino]ethanone Formula: C29H36N4O3 MolecularWeight: 488.62114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=CC=C3)C(=O)CC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=CC=C3)C(=O)CC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C29H36N4O3/c34-28(19-29-16-22-12-23(17-29)14-24(13-22)18-29)32-10-8-31(9-11-32)25-6-7-27(33(35)36)26(15-25)30-20-21-4-2-1-3-5-21/h1-7,15,22-24,30H,8-14,16-20H2