(phenylmethyl) 11-[2-(ethylamino)-2-oxidanylidene-ethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylate

Systemtic Name: (phenylmethyl) 11-[2-(ethylamino)-2-oxidanylidene-ethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylate Openeye Name: benzyl 11-[2-(ethylamino)-2-oxo-ethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylate CAS Name: 11-[2-(ethylamino)-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 11-[2-(ethylamino)-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylate Traditional Name: 11-[2-(ethylamino)-2-keto-ethyl]-10-methyl-1,4,7,10-tetrazacyclododecane-2-carboxylic acid benzyl ester Formula: C21H35N5O3 MolecularWeight: 405.5343

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)CC1CNC(CNCCNCCN1C)C(=O)OCC2=CC=CC=C2

Isomeric SMILES

CCNC(=O)CC1CNC(CNCCNCCN1C)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H35N5O3/c1-3-24-20(27)13-18-14-25-19(15-23-10-9-22-11-12-26(18)2)21(28)29-16-17-7-5-4-6-8-17/h4-8,18-19,22-23,25H,3,9-16H2,1-2H3,(H,24,27)