N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

C26H32ClN3O2 — CID 18888867

About N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 18888867) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 18888867
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.22
• IUPAC Name: N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• SMILES: O=C(NCCCc1nc2ccccc2n1CCCOc1ccccc1Cl)C1CCCCC1
• InChI: InChI=1S/C26H32ClN3O2/c27-21-12-4-7-15-24(21)32-19-9-18-30-23-14-6-5-13-22(23)29-25(30)16-8-17-28-26(31)20-10-2-1-3-11-20/h4-7,12-15,20H,1-3,8-11,16-19H2,(H,28,31)
• InChIKey: SKDPBPXVBZZUOX-UHFFFAOYSA-N
• XLogP: 5.79
• 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	454.01
LogP ≤ 5	5.79
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-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (CID 18888867) is N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is O=C(NCCCc1nc2ccccc2n1CCCOc1ccccc1Cl)C1CCCCC1.

What is the InChIKey of N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The InChIKey is SKDPBPXVBZZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-21-12-4-7-15-24(21)32-19-9-18-30-23-14-6-5-13-22(23)29-25(30)16-8-17-28-26(31)20-10-2-1-3-11-20/h4-7,12-15,20H,1-3,8-11,16-19H2,(H,28,31).

What are the key properties of N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 454.01 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 18888867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).