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

C27H28ClN3O2 — CID 16983510

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

3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983510) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16983510
• Molecular Formula: C27H28ClN3O2
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1cccc(OCCn2c(CCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1C
• InChI: InChI=1S/C27H28ClN3O2/c1-19-8-5-13-25(20(19)2)33-17-16-31-24-12-4-3-11-23(24)30-26(31)14-7-15-29-27(32)21-9-6-10-22(28)18-21/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
• InChIKey: OSGLOCUFZOZVSI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.75
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-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16983510) is 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is Cc1cccc(OCCn2c(CCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1C.

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

The InChIKey is OSGLOCUFZOZVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-8-5-13-25(20(19)2)33-17-16-31-24-12-4-3-11-23(24)30-26(31)14-7-15-29-27(32)21-9-6-10-22(28)18-21/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32).

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

3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).