N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide

C30H35N3O3 — CID 16982927

About N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide

N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide (PubChem CID 16982927) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
• PubChem CID: 16982927
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1c(C)cccc1C
• InChI: InChI=1S/C30H35N3O3/c1-22-12-10-13-23(2)29(22)36-21-9-8-20-33-26-16-6-5-15-25(26)32-28(33)18-11-19-31-30(34)24-14-4-7-17-27(24)35-3/h4-7,10,12-17H,8-9,11,18-21H2,1-3H3,(H,31,34)
• InChIKey: XXIKETXYQXUBCS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?

The IUPAC name of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide (CID 16982927) is N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide.

What is the SMILES notation for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?

The canonical SMILES for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCCc1nc2ccccc2n1CCCCOc1c(C)cccc1C.

What is the InChIKey of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?

The InChIKey is XXIKETXYQXUBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-12-10-13-23(2)29(22)36-21-9-8-20-33-26-16-6-5-15-25(26)32-28(33)18-11-19-31-30(34)24-14-4-7-17-27(24)35-3/h4-7,10,12-17H,8-9,11,18-21H2,1-3H3,(H,31,34).

What are the key properties of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide?

N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide has a molecular weight of 485.63 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide is sourced from PubChem (CID 16982927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).