N-[2-[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-4-phenyl-butanamide

Systemtic Name: N-[2-[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-4-phenyl-butanamide Openeye Name: N-[2-[1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-4-phenyl-butanamide CAS Name: N-[2-[1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-3-pyrazolyl]-4-phenylbutanamide IUPAC Name: N-[2-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-4-phenylbutanamide Traditional Name: 4-phenyl-N-[2-(1-vanillylpiperidin-1-ium-4-yl)pyrazol-3-yl]butyramide Formula: C26H33N4O3+ MolecularWeight: 449.56522

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)CCCC4=CC=CC=C4)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)CCCC4=CC=CC=C4)O

InChI

InChI=1S/C26H32N4O3/c1-33-24-18-21(10-11-23(24)31)19-29-16-13-22(14-17-29)30-25(12-15-27-30)28-26(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,22,31H,5,8-9,13-14,16-17,19H2,1H3,(H,28,32)/p+1