2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid

C33H37N3O3 — CID 142398933

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid (PubChem CID 142398933) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid
• PubChem CID: 142398933
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid
• SMILES: [H]/N=C(\C#C)c1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(C)cc2)cc1
• InChI: InChI=1S/C33H37N3O3/c1-6-28(34)31-30(25-11-13-26(14-12-25)39-20-15-24-9-7-22(2)8-10-24)32(27(21-29(37)38)23(3)35-31)36-18-16-33(4,5)17-19-36/h1,7-14,34H,15-21H2,2-5H3,(H,37,38)/b34-28+
• InChIKey: XKERQNCKSBPTNM-CDSHQWRTSA-N
• XLogP: 6.24
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid (CID 142398933) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid is [H]/N=C(\C#C)c1nc(C)c(CC(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(C)cc2)cc1.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid?

The InChIKey is XKERQNCKSBPTNM-CDSHQWRTSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-6-28(34)31-30(25-11-13-26(14-12-25)39-20-15-24-9-7-22(2)8-10-24)32(27(21-29(37)38)23(3)35-31)36-18-16-33(4,5)17-19-36/h1,7-14,34H,15-21H2,2-5H3,(H,37,38)/b34-28+.

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid has a molecular weight of 523.68 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-[2-(4-methylphenyl)ethoxy]phenyl]-6-prop-2-ynimidoyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 142398933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).