2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid Traditional Name: 3-phenyl-2-[(4-piperonylpiperazine-1-carbonyl)amino]propionic acid Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)NC(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C22H25N3O5/c26-21(27)18(12-16-4-2-1-3-5-16)23-22(28)25-10-8-24(9-11-25)14-17-6-7-19-20(13-17)30-15-29-19/h1-7,13,18H,8-12,14-15H2,(H,23,28)(H,26,27)