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

C28H30BrN3O2 — CID 17010328

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

3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17010328) has the molecular formula C28H30BrN3O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17010328
• Molecular Formula: C28H30BrN3O2
• Molecular Weight: 520.47 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: CC(C)c1ccccc1OCCCn1c(C(C)NC(=O)c2cccc(Br)c2)nc2ccccc21
• InChI: InChI=1S/C28H30BrN3O2/c1-19(2)23-12-4-7-15-26(23)34-17-9-16-32-25-14-6-5-13-24(25)31-27(32)20(3)30-28(33)21-10-8-11-22(29)18-21/h4-8,10-15,18-20H,9,16-17H2,1-3H3,(H,30,33)
• InChIKey: QPTKMEYKIGRJNK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	6.88
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 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 17010328) is 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is CC(C)c1ccccc1OCCCn1c(C(C)NC(=O)c2cccc(Br)c2)nc2ccccc21.

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

The InChIKey is QPTKMEYKIGRJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O2/c1-19(2)23-12-4-7-15-26(23)34-17-9-16-32-25-14-6-5-13-24(25)31-27(32)20(3)30-28(33)21-10-8-11-22(29)18-21/h4-8,10-15,18-20H,9,16-17H2,1-3H3,(H,30,33).

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

3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 520.47 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[1-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17010328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).