N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide

C34H43N3O3 — CID 16991339

About N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide

N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide (PubChem CID 16991339) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
• PubChem CID: 16991339
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
• SMILES: CCC(C)c1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(OC)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C34H43N3O3/c1-4-26(2)27-15-21-30(22-16-27)40-25-11-10-24-37-32-13-8-7-12-31(32)36-33(37)14-6-5-9-23-35-34(38)28-17-19-29(39-3)20-18-28/h7-8,12-13,15-22,26H,4-6,9-11,14,23-25H2,1-3H3,(H,35,38)
• InChIKey: LBZLEQCMISHSOV-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	7.56
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-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The IUPAC name of N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide (CID 16991339) is N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide is CCC(C)c1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(OC)cc3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

The InChIKey is LBZLEQCMISHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-4-26(2)27-15-21-30(22-16-27)40-25-11-10-24-37-32-13-8-7-12-31(32)36-33(37)14-6-5-9-23-35-34(38)28-17-19-29(39-3)20-18-28/h7-8,12-13,15-22,26H,4-6,9-11,14,23-25H2,1-3H3,(H,35,38).

What are the key properties of N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide?

N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide has a molecular weight of 541.74 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide is sourced from PubChem (CID 16991339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).