4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C28H30BrN3O2 — CID 16977526

About 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977526) has the molecular formula C28H30BrN3O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977526
• Molecular Formula: C28H30BrN3O2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.15
• IUPAC Name: 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: CC(C)c1ccc(OCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C28H30BrN3O2/c1-20(2)21-10-14-24(15-11-21)34-19-5-18-32-26-7-4-3-6-25(26)31-27(32)16-17-30-28(33)22-8-12-23(29)13-9-22/h3-4,6-15,20H,5,16-19H2,1-2H3,(H,30,33)
• InChIKey: WXYSSFZFYXFYTC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977526) is 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is CC(C)c1ccc(OCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1.

What is the InChIKey of 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is WXYSSFZFYXFYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O2/c1-20(2)21-10-14-24(15-11-21)34-19-5-18-32-26-7-4-3-6-25(26)31-27(32)16-17-30-28(33)22-8-12-23(29)13-9-22/h3-4,6-15,20H,5,16-19H2,1-2H3,(H,30,33).

What are the key properties of 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 520.47 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).