N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide

C26H35N3O2 — CID 16969089

About N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide

N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide (PubChem CID 16969089) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
• PubChem CID: 16969089
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)NC(C)c1nc2ccccc2n1CCCOc1cc(C)cc(C)c1
• InChI: InChI=1S/C26H35N3O2/c1-6-21(7-2)26(30)27-20(5)25-28-23-11-8-9-12-24(23)29(25)13-10-14-31-22-16-18(3)15-19(4)17-22/h8-9,11-12,15-17,20-21H,6-7,10,13-14H2,1-5H3,(H,27,30)
• InChIKey: SDKOAVBNWUPIBL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.74
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-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide?

The IUPAC name of N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide (CID 16969089) is N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide.

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

The canonical SMILES for N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide is CCC(CC)C(=O)NC(C)c1nc2ccccc2n1CCCOc1cc(C)cc(C)c1.

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

The InChIKey is SDKOAVBNWUPIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-6-21(7-2)26(30)27-20(5)25-28-23-11-8-9-12-24(23)29(25)13-10-14-31-22-16-18(3)15-19(4)17-22/h8-9,11-12,15-17,20-21H,6-7,10,13-14H2,1-5H3,(H,27,30).

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

N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide has a molecular weight of 421.59 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide is sourced from PubChem (CID 16969089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).