N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide

C28H37N3O3 — CID 16975407

About N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide (PubChem CID 16975407) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
• PubChem CID: 16975407
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)C3CCCO3)nc3ccccc32)c1
• InChI: InChI=1S/C28H37N3O3/c1-20(2)22-13-12-21(3)19-26(22)34-17-7-6-16-31-24-10-5-4-9-23(24)30-27(31)14-15-29-28(32)25-11-8-18-33-25/h4-5,9-10,12-13,19-20,25H,6-8,11,14-18H2,1-3H3,(H,29,32)
• InChIKey: PTXXNBPBXMEROF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.17
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-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?

The IUPAC name of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide (CID 16975407) is N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?

The canonical SMILES for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide is Cc1ccc(C(C)C)c(OCCCCn2c(CCNC(=O)C3CCCO3)nc3ccccc32)c1.

What is the InChIKey of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?

The InChIKey is PTXXNBPBXMEROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20(2)22-13-12-21(3)19-26(22)34-17-7-6-16-31-24-10-5-4-9-23(24)30-27(31)14-15-29-28(32)25-11-8-18-33-25/h4-5,9-10,12-13,19-20,25H,6-8,11,14-18H2,1-3H3,(H,29,32).

What are the key properties of N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide?

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 16975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).