N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

C28H37N3O2 — CID 16975091

About N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 16975091) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 16975091
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: CC(C)c1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1
• InChI: InChI=1S/C28H37N3O2/c1-21(2)22-13-15-24(16-14-22)33-20-8-19-31-26-12-7-6-11-25(26)30-27(31)17-18-29-28(32)23-9-4-3-5-10-23/h6-7,11-16,21,23H,3-5,8-10,17-20H2,1-2H3,(H,29,32)
• InChIKey: COAFVZBJHOXRPO-UHFFFAOYSA-N
• XLogP: 5.87
• 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	5.87
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-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (CID 16975091) is N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is CC(C)c1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1.

What is the InChIKey of N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

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

What are the key properties of N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 447.62 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 16975091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).