N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

C27H37N3O2 — CID 16981490

About N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 16981490) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• PubChem CID: 16981490
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• SMILES: Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)c1
• InChI: InChI=1S/C27H37N3O2/c1-20-14-15-21(2)24(19-20)32-18-9-8-17-30-23-12-7-6-11-22(23)29-25(30)13-10-16-28-26(31)27(3,4)5/h6-7,11-12,14-15,19H,8-10,13,16-18H2,1-5H3,(H,28,31)
• InChIKey: MOMFTASORRPEKM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.61
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-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (CID 16981490) is N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)c1.

What is the InChIKey of N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The InChIKey is MOMFTASORRPEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-14-15-21(2)24(19-20)32-18-9-8-17-30-23-12-7-6-11-22(23)29-25(30)13-10-16-28-26(31)27(3,4)5/h6-7,11-12,14-15,19H,8-10,13,16-18H2,1-5H3,(H,28,31).

What are the key properties of N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 435.61 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16981490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).