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

C26H35N3O2 — CID 16981475

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

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 16981475) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• PubChem CID: 16981475
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• SMILES: Cc1cc(C)cc(OCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)c1
• InChI: InChI=1S/C26H35N3O2/c1-19-16-20(2)18-21(17-19)31-15-9-14-29-23-11-7-6-10-22(23)28-24(29)12-8-13-27-25(30)26(3,4)5/h6-7,10-11,16-18H,8-9,12-15H2,1-5H3,(H,27,30)
• InChIKey: DDZFZWVVCFIQAT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• 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-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (CID 16981475) is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is Cc1cc(C)cc(OCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)c1.

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

The InChIKey is DDZFZWVVCFIQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19-16-20(2)18-21(17-19)31-15-9-14-29-23-11-7-6-10-22(23)28-24(29)12-8-13-27-25(30)26(3,4)5/h6-7,10-11,16-18H,8-9,12-15H2,1-5H3,(H,27,30).

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

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 421.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).