[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-azanyl-4-chloranyl-benzoate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 3-amino-4-chloro-benzoate CAS Name: 3-amino-4-chlorobenzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate Traditional Name: 3-amino-4-chloro-benzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H26ClN3O3 MolecularWeight: 415.91314

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=CC(=C(C=C4)Cl)N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=CC(=C(C=C4)Cl)N

InChI

InChI=1S/C22H26ClN3O3/c23-18-3-2-17(9-19(18)25)21(28)29-13-20(27)26(5-1-4-24)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,1,5-8,10-13,25H2