(Z)-2-[4-[2-(hexylamino)-3-methyl-phenoxy]piperidin-4-yl]but-2-enedioic acid

Systemtic Name: (Z)-2-[4-[2-(hexylamino)-3-methyl-phenoxy]piperidin-4-yl]but-2-enedioic acid Openeye Name: (Z)-2-[4-[2-(hexylamino)-3-methyl-phenoxy]-4-piperidyl]but-2-enedioic acid CAS Name: (Z)-2-[4-[2-(hexylamino)-3-methylphenoxy]-4-piperidinyl]-2-butenedioic acid IUPAC Name: (Z)-2-[4-[2-(hexylamino)-3-methylphenoxy]piperidin-4-yl]but-2-enedioic acid Traditional Name: (Z)-2-[4-[2-(hexylamino)-3-methyl-phenoxy]-4-piperidyl]but-2-enedioic acid Formula: C22H32N2O5 MolecularWeight: 404.49988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC1=C(C=CC=C1OC2(CCNCC2)C(=CC(=O)O)C(=O)O)C

Isomeric SMILES

CCCCCCNC1=C(C=CC=C1OC2(CCNCC2)/C(=C/C(=O)O)/C(=O)O)C

InChI

InChI=1S/C22H32N2O5/c1-3-4-5-6-12-24-20-16(2)8-7-9-18(20)29-22(10-13-23-14-11-22)17(21(27)28)15-19(25)26/h7-9,15,23-24H,3-6,10-14H2,1-2H3,(H,25,26)(H,27,28)/b17-15+