N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

C33H47N3O2 — CID 16989070

About N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide

N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (PubChem CID 16989070) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• PubChem CID: 16989070
• Molecular Formula: C33H47N3O2
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.37
• IUPAC Name: N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
• SMILES: CC(C)(C)c1ccc(OCCCCn2c(CCCCCNC(=O)C3CCCCC3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H47N3O2/c1-33(2,3)27-19-21-28(22-20-27)38-25-13-12-24-36-30-17-10-9-16-29(30)35-31(36)18-8-5-11-23-34-32(37)26-14-6-4-7-15-26/h9-10,16-17,19-22,26H,4-8,11-15,18,23-25H2,1-3H3,(H,34,37)
• InChIKey: VWRNTSTVWNVEAW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	7.60
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-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide (CID 16989070) is N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is CC(C)(C)c1ccc(OCCCCn2c(CCCCCNC(=O)C3CCCCC3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

The InChIKey is VWRNTSTVWNVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O2/c1-33(2,3)27-19-21-28(22-20-27)38-25-13-12-24-36-30-17-10-9-16-29(30)35-31(36)18-8-5-11-23-34-32(37)26-14-6-4-7-15-26/h9-10,16-17,19-22,26H,4-8,11-15,18,23-25H2,1-3H3,(H,34,37).

What are the key properties of N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide?

N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide has a molecular weight of 517.76 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide is sourced from PubChem (CID 16989070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).