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

C27H35N3O3 — CID 16974106

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

N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 16974106) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 16974106
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
• SMILES: CCC(C)c1ccc(OCCCCn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc1
• InChI: InChI=1S/C27H35N3O3/c1-3-20(2)21-12-14-22(15-13-21)32-17-7-6-16-30-24-10-5-4-9-23(24)29-26(30)19-28-27(31)25-11-8-18-33-25/h4-5,9-10,12-15,20,25H,3,6-8,11,16-19H2,1-2H3,(H,28,31)
• InChIKey: UZTACKCDQOBFNP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.20
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-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide (CID 16974106) is N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide.

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

The canonical SMILES for N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide is CCC(C)c1ccc(OCCCCn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc1.

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

The InChIKey is UZTACKCDQOBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-20(2)21-12-14-22(15-13-21)32-17-7-6-16-30-24-10-5-4-9-23(24)29-26(30)19-28-27(31)25-11-8-18-33-25/h4-5,9-10,12-15,20,25H,3,6-8,11,16-19H2,1-2H3,(H,28,31).

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

N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 16974106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).