[1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: (1-allophanoyl-2-methyl-propyl) 4-(3,5-dimethyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3,5-dimethyl-1-piperidinyl)-3-nitrobenzoic acid [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3,5-dimethylpiperidino)-3-nitro-benzoic acid (1-allophanoyl-2-methyl-propyl) ester Formula: C20H28N4O6 MolecularWeight: 420.45952

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OC(C(C)C)C(=O)NC(=O)N)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OC(C(C)C)C(=O)NC(=O)N)[N+](=O)[O-])C

InChI

InChI=1S/C20H28N4O6/c1-11(2)17(18(25)22-20(21)27)30-19(26)14-5-6-15(16(8-14)24(28)29)23-9-12(3)7-13(4)10-23/h5-6,8,11-13,17H,7,9-10H2,1-4H3,(H3,21,22,25,27)