ethyl 4-[[1-methyl-5-(2-methylpropanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[1-methyl-5-(2-methylpropanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[1-methyl-5-(2-methylpropanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[1-methyl-5-[(2-methyl-1-oxopropyl)amino]-2-benzimidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[1-methyl-5-(2-methylpropanoylamino)benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[5-(isobutyrylamino)-1-methyl-benzimidazol-2-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H30N5O3+ MolecularWeight: 388.4839

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2C)C=CC(=C3)NC(=O)C(C)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2C)C=CC(=C3)NC(=O)C(C)C

InChI

InChI=1S/C20H29N5O3/c1-5-28-20(27)25-10-8-24(9-11-25)13-18-22-16-12-15(21-19(26)14(2)3)6-7-17(16)23(18)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,21,26)/p+1