4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

C28H29BrClN3O2 — CID 16991601

About 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991601) has the molecular formula C28H29BrClN3O2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991601
• Molecular Formula: C28H29BrClN3O2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 553.11
• IUPAC Name: 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(OCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C28H29BrClN3O2/c1-20-19-23(14-15-24(20)30)35-18-17-33-26-8-5-4-7-25(26)32-27(33)9-3-2-6-16-31-28(34)21-10-12-22(29)13-11-21/h4-5,7-8,10-15,19H,2-3,6,9,16-18H2,1H3,(H,31,34)
• InChIKey: IMBMRYRRYYEMBS-UHFFFAOYSA-N
• XLogP: 6.98
• 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	554.92
LogP ≤ 5	6.98
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-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991601) is 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(OCCn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)ccc1Cl.

What is the InChIKey of 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is IMBMRYRRYYEMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O2/c1-20-19-23(14-15-24(20)30)35-18-17-33-26-8-5-4-7-25(26)32-27(33)9-3-2-6-16-31-28(34)21-10-12-22(29)13-11-21/h4-5,7-8,10-15,19H,2-3,6,9,16-18H2,1H3,(H,31,34).

What are the key properties of 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 554.92 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).