methyl 4-(1H-benzimidazol-2-ylamino)-3-butanoyl-6,6-dimethyl-2-oxidanylidene-cyclohex-3-ene-1-carboxylate

Systemtic Name: methyl 4-(1H-benzimidazol-2-ylamino)-3-butanoyl-6,6-dimethyl-2-oxidanylidene-cyclohex-3-ene-1-carboxylate Openeye Name: methyl 4-(1H-benzimidazol-2-ylamino)-3-butanoyl-6,6-dimethyl-2-oxo-cyclohex-3-ene-1-carboxylate CAS Name: 4-(1H-benzimidazol-2-ylamino)-6,6-dimethyl-2-oxo-3-(1-oxobutyl)-1-cyclohex-3-enecarboxylic acid methyl ester IUPAC Name: methyl 4-(1H-benzimidazol-2-ylamino)-3-butanoyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate Traditional Name: 4-(1H-benzimidazol-2-ylamino)-3-butyryl-2-keto-6,6-dimethyl-cyclohex-3-ene-1-carboxylic acid methyl ester Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=C(CC(C(C1=O)C(=O)OC)(C)C)NC2=NC3=CC=CC=C3N2

Isomeric SMILES

CCCC(=O)C1=C(CC(C(C1=O)C(=O)OC)(C)C)NC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C21H25N3O4/c1-5-8-15(25)16-14(11-21(2,3)17(18(16)26)19(27)28-4)24-20-22-12-9-6-7-10-13(12)23-20/h6-7,9-10,17H,5,8,11H2,1-4H3,(H2,22,23,24)