N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

C27H37N3O3 — CID 16988739

About N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (PubChem CID 16988739) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• PubChem CID: 16988739
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• SMILES: COc1cccc(OCCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)c1
• InChI: InChI=1S/C27H37N3O3/c1-21(2)27(31)28-17-8-4-5-16-26-29-24-14-6-7-15-25(24)30(26)18-9-10-19-33-23-13-11-12-22(20-23)32-3/h6-7,11-15,20-21H,4-5,8-10,16-19H2,1-3H3,(H,28,31)
• InChIKey: HRFWERAHOJVOLV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.39
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-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The IUPAC name of N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (CID 16988739) is N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is COc1cccc(OCCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)c1.

What is the InChIKey of N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The InChIKey is HRFWERAHOJVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-21(2)27(31)28-17-8-4-5-16-26-29-24-14-6-7-15-25(24)30(26)18-9-10-19-33-23-13-11-12-22(20-23)32-3/h6-7,11-15,20-21H,4-5,8-10,16-19H2,1-3H3,(H,28,31).

What are the key properties of N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide has a molecular weight of 451.61 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is sourced from PubChem (CID 16988739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).