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

C29H32ClN3O2 — CID 16984338

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

N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (PubChem CID 16984338) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
• PubChem CID: 16984338
• Molecular Formula: C29H32ClN3O2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1
• InChI: InChI=1S/C29H32ClN3O2/c1-20-11-13-23(14-12-20)29(34)31-15-6-10-27-32-25-8-4-5-9-26(25)33(27)16-7-17-35-24-18-21(2)28(30)22(3)19-24/h4-5,8-9,11-14,18-19H,6-7,10,15-17H2,1-3H3,(H,31,34)
• InChIKey: JYGQLQFPESDDBN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	6.45
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 N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide?

The IUPAC name of N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide (CID 16984338) is N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1.

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

The InChIKey is JYGQLQFPESDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-20-11-13-23(14-12-20)29(34)31-15-6-10-27-32-25-8-4-5-9-26(25)33(27)16-7-17-35-24-18-21(2)28(30)22(3)19-24/h4-5,8-9,11-14,18-19H,6-7,10,15-17H2,1-3H3,(H,31,34).

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

N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide has a molecular weight of 490.05 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 16984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).