N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide

C26H35N3O2 — CID 16974787

About N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide

N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide (PubChem CID 16974787) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
• PubChem CID: 16974787
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(C)c(C)c1
• InChI: InChI=1S/C26H35N3O2/c1-5-21(6-2)26(30)27-15-14-25-28-23-10-7-8-11-24(23)29(25)16-9-17-31-22-13-12-19(3)20(4)18-22/h7-8,10-13,18,21H,5-6,9,14-17H2,1-4H3,(H,27,30)
• InChIKey: OFACRUNHEMXXTE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.22
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-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide?

The IUPAC name of N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide (CID 16974787) is N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide.

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

The canonical SMILES for N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(C)c(C)c1.

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

The InChIKey is OFACRUNHEMXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-21(6-2)26(30)27-15-14-25-28-23-10-7-8-11-24(23)29(25)16-9-17-31-22-13-12-19(3)20(4)18-22/h7-8,10-13,18,21H,5-6,9,14-17H2,1-4H3,(H,27,30).

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

N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide has a molecular weight of 421.59 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide is sourced from PubChem (CID 16974787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).