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

C29H32BrN3O2 — CID 16983393

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

3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983393) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16983393
• Molecular Formula: C29H32BrN3O2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: CC(C)c1ccc(OCCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H32BrN3O2/c1-21(2)22-13-15-25(16-14-22)35-19-7-18-33-27-11-4-3-10-26(27)32-28(33)12-6-17-31-29(34)23-8-5-9-24(30)20-23/h3-5,8-11,13-16,20-21H,6-7,12,17-19H2,1-2H3,(H,31,34)
• InChIKey: NADZWTBXFBDQEA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	6.75
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-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (CID 16983393) is 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is CC(C)c1ccc(OCCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1.

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

The InChIKey is NADZWTBXFBDQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-21(2)22-13-15-25(16-14-22)35-19-7-18-33-27-11-4-3-10-26(27)32-28(33)12-6-17-31-29(34)23-8-5-9-24(30)20-23/h3-5,8-11,13-16,20-21H,6-7,12,17-19H2,1-2H3,(H,31,34).

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

3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 534.50 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).