N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide

C28H37N3O3 — CID 16994547

About N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide (PubChem CID 16994547) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
• PubChem CID: 16994547
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
• SMILES: Cc1ccc(OCCCn2c(CCCCCNC(=O)C3CCCO3)nc3ccccc32)cc1C
• InChI: InChI=1S/C28H37N3O3/c1-21-14-15-23(20-22(21)2)33-19-9-17-31-25-11-6-5-10-24(25)30-27(31)13-4-3-7-16-29-28(32)26-12-8-18-34-26/h5-6,10-11,14-15,20,26H,3-4,7-9,12-13,16-19H2,1-2H3,(H,29,32)
• InChIKey: LLKGEKBEYOQSOJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.13
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-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide?

The IUPAC name of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide (CID 16994547) is N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide?

The canonical SMILES for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide is Cc1ccc(OCCCn2c(CCCCCNC(=O)C3CCCO3)nc3ccccc32)cc1C.

What is the InChIKey of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide?

The InChIKey is LLKGEKBEYOQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21-14-15-23(20-22(21)2)33-19-9-17-31-25-11-6-5-10-24(25)30-27(31)13-4-3-7-16-29-28(32)26-12-8-18-34-26/h5-6,10-11,14-15,20,26H,3-4,7-9,12-13,16-19H2,1-2H3,(H,29,32).

What are the key properties of N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide?

N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide is sourced from PubChem (CID 16994547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).