methyl 1-phenyl-4-(propanoylamino)-1-(2-pyrazol-1-ylethyl)piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-phenyl-4-(propanoylamino)-1-(2-pyrazol-1-ylethyl)piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-phenyl-4-(propanoylamino)-1-(2-pyrazol-1-ylethyl)piperidin-1-ium-4-carboxylate CAS Name: 4-(1-oxopropylamino)-1-phenyl-1-[2-(1-pyrazolyl)ethyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-phenyl-4-(propanoylamino)-1-(2-pyrazol-1-ylethyl)piperidin-1-ium-4-carboxylate Traditional Name: 1-phenyl-4-propionamido-1-(2-pyrazol-1-ylethyl)piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1(CC[N+](CC1)(CCN2C=CC=N2)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CCC(=O)NC1(CC[N+](CC1)(CCN2C=CC=N2)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H28N4O3/c1-3-19(26)23-21(20(27)28-2)10-15-25(16-11-21,18-8-5-4-6-9-18)17-14-24-13-7-12-22-24/h4-9,12-13H,3,10-11,14-17H2,1-2H3/p+1