2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide

C27H37N3O2 — CID 16981004

About 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide

2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide (PubChem CID 16981004) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide
• PubChem CID: 16981004
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide
• SMILES: CCC(CC)C(=O)NCCCc1nc2ccccc2n1CCOc1ccccc1C(C)C
• InChI: InChI=1S/C27H37N3O2/c1-5-21(6-2)27(31)28-17-11-16-26-29-23-13-8-9-14-24(23)30(26)18-19-32-25-15-10-7-12-22(25)20(3)4/h7-10,12-15,20-21H,5-6,11,16-19H2,1-4H3,(H,28,31)
• InChIKey: WWFFITBHXYHDTN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.72
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 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide?

The IUPAC name of 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide (CID 16981004) is 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide.

What is the SMILES notation for 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide?

The canonical SMILES for 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide is CCC(CC)C(=O)NCCCc1nc2ccccc2n1CCOc1ccccc1C(C)C.

What is the InChIKey of 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide?

The InChIKey is WWFFITBHXYHDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-5-21(6-2)27(31)28-17-11-16-26-29-23-13-8-9-14-24(23)30(26)18-19-32-25-15-10-7-12-22(25)20(3)4/h7-10,12-15,20-21H,5-6,11,16-19H2,1-4H3,(H,28,31).

What are the key properties of 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide?

2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide has a molecular weight of 435.61 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 16981004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).