4-[[[5-bromanyl-2-[2-(tert-butylamino)-2-oxidanylidene-ethoxy]phenyl]methylamino]methyl]benzoic acid

Systemtic Name: 4-[[[5-bromanyl-2-[2-(tert-butylamino)-2-oxidanylidene-ethoxy]phenyl]methylamino]methyl]benzoic acid Openeye Name: 4-[[[5-bromo-2-[2-(tert-butylamino)-2-oxo-ethoxy]phenyl]methylamino]methyl]benzoic acid CAS Name: 4-[[[5-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]methyl]benzoic acid IUPAC Name: 4-[[[5-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]methyl]benzoic acid Traditional Name: 4-[[[5-bromo-2-[2-(tert-butylamino)-2-keto-ethoxy]benzyl]amino]methyl]benzoic acid Formula: C21H25BrN2O4 MolecularWeight: 449.3382

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)COC1=C(C=C(C=C1)Br)CNCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)(C)NC(=O)COC1=C(C=C(C=C1)Br)CNCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C21H25BrN2O4/c1-21(2,3)24-19(25)13-28-18-9-8-17(22)10-16(18)12-23-11-14-4-6-15(7-5-14)20(26)27/h4-10,23H,11-13H2,1-3H3,(H,24,25)(H,26,27)