N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide

C26H33N3O2 — CID 16981677

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

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide (PubChem CID 16981677) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
• PubChem CID: 16981677
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
• SMILES: CCC(C)c1ccc(OCCn2c(CCCNC(=O)C3CC3)nc3ccccc32)cc1
• InChI: InChI=1S/C26H33N3O2/c1-3-19(2)20-12-14-22(15-13-20)31-18-17-29-24-8-5-4-7-23(24)28-25(29)9-6-16-27-26(30)21-10-11-21/h4-5,7-8,12-15,19,21H,3,6,9-11,16-18H2,1-2H3,(H,27,30)
• InChIKey: ZXHDCBBFLJPDGF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.09
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-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide (CID 16981677) is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide is CCC(C)c1ccc(OCCn2c(CCCNC(=O)C3CC3)nc3ccccc32)cc1.

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

The InChIKey is ZXHDCBBFLJPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-19(2)20-12-14-22(15-13-20)31-18-17-29-24-8-5-4-7-23(24)28-25(29)9-6-16-27-26(30)21-10-11-21/h4-5,7-8,12-15,19,21H,3,6,9-11,16-18H2,1-2H3,(H,27,30).

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

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide has a molecular weight of 419.57 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide is sourced from PubChem (CID 16981677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).