4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide

C30H34BrIN2O — CID 22890494

About 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide

4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide (PubChem CID 22890494) has the molecular formula C30H34BrIN2O and a molecular weight of 645.42 g/mol. Its IUPAC name is 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide
• PubChem CID: 22890494
• Molecular Formula: C30H34BrIN2O
• Molecular Weight: 645.42 g/mol
• Exact Mass: 644.09
• IUPAC Name: 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide
• SMILES: CCC(NC(=O)c1ccc(CC2CCN(C(C)c3ccc(Br)cc3)CC2)cc1)c1ccc(I)cc1
• InChI: InChI=1S/C30H34BrIN2O/c1-3-29(25-10-14-28(32)15-11-25)33-30(35)26-6-4-22(5-7-26)20-23-16-18-34(19-17-23)21(2)24-8-12-27(31)13-9-24/h4-15,21,23,29H,3,16-20H2,1-2H3,(H,33,35)
• InChIKey: BZBSZVISJGNUGL-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.42
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide?

The IUPAC name of 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide (CID 22890494) is 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide.

What is the SMILES notation for 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide?

The canonical SMILES for 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide is CCC(NC(=O)c1ccc(CC2CCN(C(C)c3ccc(Br)cc3)CC2)cc1)c1ccc(I)cc1.

What is the InChIKey of 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide?

The InChIKey is BZBSZVISJGNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrIN2O/c1-3-29(25-10-14-28(32)15-11-25)33-30(35)26-6-4-22(5-7-26)20-23-16-18-34(19-17-23)21(2)24-8-12-27(31)13-9-24/h4-15,21,23,29H,3,16-20H2,1-2H3,(H,33,35).

What are the key properties of 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide?

4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide has a molecular weight of 645.42 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]methyl]-N-[1-(4-iodophenyl)propyl]benzamide is sourced from PubChem (CID 22890494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).