tert-butyl 5-[cyano-(3-methylphenyl)-morpholin-4-yl-methyl]-2-methyl-4-nitro-imidazole-1-carboxylate

Systemtic Name: tert-butyl 5-[cyano-(3-methylphenyl)-morpholin-4-yl-methyl]-2-methyl-4-nitro-imidazole-1-carboxylate Openeye Name: tert-butyl 5-[cyano-morpholino-(m-tolyl)methyl]-2-methyl-4-nitro-imidazole-1-carboxylate CAS Name: 5-[cyano-(3-methylphenyl)-(4-morpholinyl)methyl]-2-methyl-4-nitro-1-imidazolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-[cyano-(3-methylphenyl)-morpholin-4-ylmethyl]-2-methyl-4-nitroimidazole-1-carboxylate Traditional Name: 5-[cyano-morpholino-(m-tolyl)methyl]-2-methyl-4-nitro-imidazole-1-carboxylic acid tert-butyl ester Formula: C22H27N5O5 MolecularWeight: 441.48028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(C#N)(C2=C(N=C(N2C(=O)OC(C)(C)C)C)[N+](=O)[O-])N3CCOCC3

Isomeric SMILES

CC1=CC(=CC=C1)C(C#N)(C2=C(N=C(N2C(=O)OC(C)(C)C)C)[N+](=O)[O-])N3CCOCC3

InChI

InChI=1S/C22H27N5O5/c1-15-7-6-8-17(13-15)22(14-23,25-9-11-31-12-10-25)18-19(27(29)30)24-16(2)26(18)20(28)32-21(3,4)5/h6-8,13H,9-12H2,1-5H3