3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C29H32BrN3O2 — CID 17010327

About 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17010327) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17010327
• Molecular Formula: C29H32BrN3O2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(C(C)NC(=O)c3cccc(Br)c3)nc3ccccc32)c1
• InChI: InChI=1S/C29H32BrN3O2/c1-19(2)24-14-13-20(3)17-27(24)35-16-8-15-33-26-12-6-5-11-25(26)32-28(33)21(4)31-29(34)22-9-7-10-23(30)18-22/h5-7,9-14,17-19,21H,8,15-16H2,1-4H3,(H,31,34)
• InChIKey: CORNYIHPDGMKJU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	7.19
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-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 17010327) is 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is Cc1ccc(C(C)C)c(OCCCn2c(C(C)NC(=O)c3cccc(Br)c3)nc3ccccc32)c1.

What is the InChIKey of 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is CORNYIHPDGMKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-19(2)24-14-13-20(3)17-27(24)35-16-8-15-33-26-12-6-5-11-25(26)32-28(33)21(4)31-29(34)22-9-7-10-23(30)18-22/h5-7,9-14,17-19,21H,8,15-16H2,1-4H3,(H,31,34).

What are the key properties of 3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

3-bromo-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 534.50 g/mol, XLogP of 7.19, 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-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17010327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).