4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C28H29BrClN3O2 — CID 16991623

About 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991623) has the molecular formula C28H29BrClN3O2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991623
• Molecular Formula: C28H29BrClN3O2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 553.11
• IUPAC Name: 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CCCOc1ccccc1Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C28H29BrClN3O2/c29-22-16-14-21(15-17-22)28(34)31-18-7-1-2-13-27-32-24-10-4-5-11-25(24)33(27)19-8-20-35-26-12-6-3-9-23(26)30/h3-6,9-12,14-17H,1-2,7-8,13,18-20H2,(H,31,34)
• InChIKey: GTZYRRGDRYFJSR-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	7.06
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-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991623) is 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is O=C(NCCCCCc1nc2ccccc2n1CCCOc1ccccc1Cl)c1ccc(Br)cc1.

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

The InChIKey is GTZYRRGDRYFJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O2/c29-22-16-14-21(15-17-22)28(34)31-18-7-1-2-13-27-32-24-10-4-5-11-25(24)33(27)19-8-20-35-26-12-6-3-9-23(26)30/h3-6,9-12,14-17H,1-2,7-8,13,18-20H2,(H,31,34).

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

4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 554.92 g/mol, XLogP of 7.06, 12 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-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).