2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide

C27H28ClN3O2 — CID 16982759

About 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide

2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16982759) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16982759
• Molecular Formula: C27H28ClN3O2
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccc(OCCCn2c(CCCNC(=O)c3ccccc3Cl)nc3ccccc32)cc1
• InChI: InChI=1S/C27H28ClN3O2/c1-20-13-15-21(16-14-20)33-19-7-18-31-25-11-5-4-10-24(25)30-26(31)12-6-17-29-27(32)22-8-2-3-9-23(22)28/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H,29,32)
• InChIKey: GCVDERQOUYHGAB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.83
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 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (CID 16982759) is 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccc(OCCCn2c(CCCNC(=O)c3ccccc3Cl)nc3ccccc32)cc1.

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

The InChIKey is GCVDERQOUYHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-20-13-15-21(16-14-20)33-19-7-18-31-25-11-5-4-10-24(25)30-26(31)12-6-17-29-27(32)22-8-2-3-9-23(22)28/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H,29,32).

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

2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).