N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

C33H36N4O4 — CID 58456876

About N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide (PubChem CID 58456876) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 58456876
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(N2CCC(Oc3ccc4oc(C(=O)N(C)C5CCN(C(=O)c6ccncc6)CC5)cc4c3)CC2)cc1
• InChI: InChI=1S/C33H36N4O4/c1-23-3-5-27(6-4-23)36-19-13-28(14-20-36)40-29-7-8-30-25(21-29)22-31(41-30)33(39)35(2)26-11-17-37(18-12-26)32(38)24-9-15-34-16-10-24/h3-10,15-16,21-22,26,28H,11-14,17-20H2,1-2H3
• InChIKey: MWIPVGYZSIXZDW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide (CID 58456876) is N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide is Cc1ccc(N2CCC(Oc3ccc4oc(C(=O)N(C)C5CCN(C(=O)c6ccncc6)CC5)cc4c3)CC2)cc1.

What is the InChIKey of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide?

The InChIKey is MWIPVGYZSIXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-23-3-5-27(6-4-23)36-19-13-28(14-20-36)40-29-7-8-30-25(21-29)22-31(41-30)33(39)35(2)26-11-17-37(18-12-26)32(38)24-9-15-34-16-10-24/h3-10,15-16,21-22,26,28H,11-14,17-20H2,1-2H3.

What are the key properties of N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide?

N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58456876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).