N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

C28H37N3O2 — CID 18888801

About N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 18888801) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 18888801
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: Cc1cc(C)cc(OCCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
• InChI: InChI=1S/C28H37N3O2/c1-21-18-22(2)20-24(19-21)33-17-9-8-16-31-26-13-7-6-12-25(26)30-27(31)14-15-29-28(32)23-10-4-3-5-11-23/h6-7,12-13,18-20,23H,3-5,8-11,14-17H2,1-2H3,(H,29,32)
• InChIKey: DFJSOBIHFAAQQG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.75
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-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (CID 18888801) is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is Cc1cc(C)cc(OCCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1.

What is the InChIKey of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is DFJSOBIHFAAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-21-18-22(2)20-24(19-21)33-17-9-8-16-31-26-13-7-6-12-25(26)30-27(31)14-15-29-28(32)23-10-4-3-5-11-23/h6-7,12-13,18-20,23H,3-5,8-11,14-17H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 447.62 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 18888801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).