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

C29H32ClN3O2 — CID 16990456

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

3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990456) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990456
• Molecular Formula: C29H32ClN3O2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.22
• IUPAC Name: 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cccc(C)c1OCCn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
• InChI: InChI=1S/C29H32ClN3O2/c1-21-10-8-11-22(2)28(21)35-19-18-33-26-15-6-5-14-25(26)32-27(33)16-4-3-7-17-31-29(34)23-12-9-13-24(30)20-23/h5-6,8-15,20H,3-4,7,16-19H2,1-2H3,(H,31,34)
• InChIKey: IIERVDFRPDKAHX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	6.53
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-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990456) is 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cccc(C)c1OCCn1c(CCCCCNC(=O)c2cccc(Cl)c2)nc2ccccc21.

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

The InChIKey is IIERVDFRPDKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-21-10-8-11-22(2)28(21)35-19-18-33-26-15-6-5-14-25(26)32-27(33)16-4-3-7-17-31-29(34)23-12-9-13-24(30)20-23/h5-6,8-15,20H,3-4,7,16-19H2,1-2H3,(H,31,34).

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

3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 490.05 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).