ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C26H36N4O3 — CID 129024045

About ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129024045) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
• PubChem CID: 129024045
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cccc(C)c1)C(C)C
• InChI: InChI=1S/C26H36N4O3/c1-6-33-26(31)21-15-22(30-12-10-19(11-13-30)16-32-5)23(24(27)17(2)3)25(29-21)28-20-9-7-8-18(4)14-20/h7-9,14-15,17,19,27H,6,10-13,16H2,1-5H3,(H,28,29)/b27-24+
• InChIKey: PRLCLJMHTWNYBP-SOYKGTTHSA-N
• XLogP: 5.20
• TPSA: 87.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?

The IUPAC name of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129024045) is ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?

The canonical SMILES for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(COC)CC2)cc(C(=O)OCC)nc1Nc1cccc(C)c1)C(C)C.

What is the InChIKey of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?

The InChIKey is PRLCLJMHTWNYBP-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-6-33-26(31)21-15-22(30-12-10-19(11-13-30)16-32-5)23(24(27)17(2)3)25(29-21)28-20-9-7-8-18(4)14-20/h7-9,14-15,17,19,27H,6,10-13,16H2,1-5H3,(H,28,29)/b27-24+.

What are the key properties of ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?

ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129024045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).