4-[[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid

Systemtic Name: 4-[[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid Openeye Name: 4-[[(2S,5R)-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid CAS Name: 4-[[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-(3-methoxyphenyl)methyl]benzoic acid IUPAC Name: 4-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid Traditional Name: 4-[[(2S,5R)-4-allyl-2,5-dimethyl-piperazino]-(3-methoxyphenyl)methyl]benzoic acid Formula: C24H30N2O3 MolecularWeight: 394.5066

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(C2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)OC)C)CC=C

Isomeric SMILES

C[C@H]1CN([C@@H](CN1C(C2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)OC)C)CC=C

InChI

InChI=1S/C24H30N2O3/c1-5-13-25-15-18(3)26(16-17(25)2)23(21-7-6-8-22(14-21)29-4)19-9-11-20(12-10-19)24(27)28/h5-12,14,17-18,23H,1,13,15-16H2,2-4H3,(H,27,28)/t17-,18+,23?/m1/s1