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

C31H37N3O2 — CID 16990335

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

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (PubChem CID 16990335) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
• PubChem CID: 16990335
• Molecular Formula: C31H37N3O2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.29
• IUPAC Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C31H37N3O2/c1-23-11-9-12-26(21-23)31(35)32-18-8-4-5-15-30-33-28-13-6-7-14-29(28)34(30)19-10-20-36-27-17-16-24(2)25(3)22-27/h6-7,9,11-14,16-17,21-22H,4-5,8,10,15,18-20H2,1-3H3,(H,32,35)
• InChIKey: OQEGRVPUBGVVID-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.57
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-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?

The IUPAC name of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (CID 16990335) is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.

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

The canonical SMILES for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c1.

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

The InChIKey is OQEGRVPUBGVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-23-11-9-12-26(21-23)31(35)32-18-8-4-5-15-30-33-28-13-6-7-14-29(28)34(30)19-10-20-36-27-17-16-24(2)25(3)22-27/h6-7,9,11-14,16-17,21-22H,4-5,8,10,15,18-20H2,1-3H3,(H,32,35).

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

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide has a molecular weight of 483.66 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is sourced from PubChem (CID 16990335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).