4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C30H34ClN3O2 — CID 16991453

About 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991453) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991453
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C30H34ClN3O2/c1-22-10-8-11-23(2)29(22)36-21-9-20-34-27-13-6-5-12-26(27)33-28(34)14-4-3-7-19-32-30(35)24-15-17-25(31)18-16-24/h5-6,8,10-13,15-18H,3-4,7,9,14,19-21H2,1-2H3,(H,32,35)
• InChIKey: NEJLSHORNKYVOV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	6.92
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-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991453) is 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cccc(C)c1OCCCn1c(CCCCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is NEJLSHORNKYVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-22-10-8-11-23(2)29(22)36-21-9-20-34-27-13-6-5-12-26(27)33-28(34)14-4-3-7-19-32-30(35)24-15-17-25(31)18-16-24/h5-6,8,10-13,15-18H,3-4,7,9,14,19-21H2,1-2H3,(H,32,35).

What are the key properties of 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 504.07 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).