3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

C31H36IN3O2 — CID 69045875

About 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 69045875) has the molecular formula C31H36IN3O2 and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
• PubChem CID: 69045875
• Molecular Formula: C31H36IN3O2
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.19
• IUPAC Name: 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(C(I)c2ccccc2)CC1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
• InChI: InChI=1S/C31H36IN3O2/c32-30(25-10-5-2-6-11-25)35-20-14-27(15-21-35)33-31(36)26-12-7-13-29(22-26)37-28-16-18-34(19-17-28)23-24-8-3-1-4-9-24/h1-13,22,27-28,30H,14-21,23H2,(H,33,36)
• InChIKey: KGIHHEZGEMUUCT-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?

The IUPAC name of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (CID 69045875) is 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(I)c2ccccc2)CC1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1.

What is the InChIKey of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?

The InChIKey is KGIHHEZGEMUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IN3O2/c32-30(25-10-5-2-6-11-25)35-20-14-27(15-21-35)33-31(36)26-12-7-13-29(22-26)37-28-16-18-34(19-17-28)23-24-8-3-1-4-9-24/h1-13,22,27-28,30H,14-21,23H2,(H,33,36).

What are the key properties of 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?

3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 609.55 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 69045875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).