[4-[3-(2-adamantylamino)-4-nitro-phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone

Systemtic Name: [4-[3-(2-adamantylamino)-4-nitro-phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone Openeye Name: [4-[3-(2-adamantylamino)-4-nitro-phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone CAS Name: [4-[3-(2-adamantylamino)-4-nitrophenyl]-1-piperazinyl]-(4-tert-butylphenyl)methanone IUPAC Name: [4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone Traditional Name: [4-[3-(2-adamantylamino)-4-nitro-phenyl]piperazino]-(4-tert-butylphenyl)methanone Formula: C31H40N4O3 MolecularWeight: 516.6743

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NC4C5CC6CC(C5)CC4C6

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NC4C5CC6CC(C5)CC4C6

InChI

InChI=1S/C31H40N4O3/c1-31(2,3)25-6-4-22(5-7-25)30(36)34-12-10-33(11-13-34)26-8-9-28(35(37)38)27(19-26)32-29-23-15-20-14-21(17-23)18-24(29)16-20/h4-9,19-21,23-24,29,32H,10-18H2,1-3H3