N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide

C26H33N3O2 — CID 16974489

About N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide

N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide (PubChem CID 16974489) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide
• PubChem CID: 16974489
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCNC(=O)CCC)nc2ccccc21
• InChI: InChI=1S/C26H33N3O2/c1-3-11-21-13-5-8-16-24(21)31-20-10-9-19-29-23-15-7-6-14-22(23)28-25(29)17-18-27-26(30)12-4-2/h3,5-8,13-16H,1,4,9-12,17-20H2,2H3,(H,27,30)
• InChIKey: WFPMFUZAWQDRGA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide?

The IUPAC name of N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide (CID 16974489) is N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide.

What is the SMILES notation for N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide?

The canonical SMILES for N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide is C=CCc1ccccc1OCCCCn1c(CCNC(=O)CCC)nc2ccccc21.

What is the InChIKey of N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide?

The InChIKey is WFPMFUZAWQDRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-11-21-13-5-8-16-24(21)31-20-10-9-19-29-23-15-7-6-14-22(23)28-25(29)17-18-27-26(30)12-4-2/h3,5-8,13-16H,1,4,9-12,17-20H2,2H3,(H,27,30).

What are the key properties of N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide?

N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide has a molecular weight of 419.57 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 16974489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).