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

C30H34FN3O2 — CID 16990011

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

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide (PubChem CID 16990011) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
• PubChem CID: 16990011
• Molecular Formula: C30H34FN3O2
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.26
• IUPAC Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
• SMILES: Cc1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3F)nc3ccccc32)cc1C
• InChI: InChI=1S/C30H34FN3O2/c1-22-16-17-24(21-23(22)2)36-20-10-19-34-28-14-8-7-13-27(28)33-29(34)15-4-3-9-18-32-30(35)25-11-5-6-12-26(25)31/h5-8,11-14,16-17,21H,3-4,9-10,15,18-20H2,1-2H3,(H,32,35)
• InChIKey: OUAFSUHLGYTRBA-UHFFFAOYSA-N
• XLogP: 6.40
• 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	487.62
LogP ≤ 5	6.40
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]-2-fluorobenzamide?

The IUPAC name of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide (CID 16990011) is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide is Cc1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3F)nc3ccccc32)cc1C.

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

The InChIKey is OUAFSUHLGYTRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-22-16-17-24(21-23(22)2)36-20-10-19-34-28-14-8-7-13-27(28)33-29(34)15-4-3-9-18-32-30(35)25-11-5-6-12-26(25)31/h5-8,11-14,16-17,21H,3-4,9-10,15,18-20H2,1-2H3,(H,32,35).

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

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide has a molecular weight of 487.62 g/mol, XLogP of 6.40, 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]-2-fluorobenzamide is sourced from PubChem (CID 16990011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).