N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide

C27H33N3O2 — CID 16981719

About N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide

N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide (PubChem CID 16981719) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
• PubChem CID: 16981719
• Molecular Formula: C27H33N3O2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCCNC(=O)C2CC2)nc2ccccc21
• InChI: InChI=1S/C27H33N3O2/c1-2-10-21-11-3-6-14-25(21)32-20-8-7-19-30-24-13-5-4-12-23(24)29-26(30)15-9-18-28-27(31)22-16-17-22/h2-6,11-14,22H,1,7-10,15-20H2,(H,28,31)
• InChIKey: MZCRYAFBQNKKBW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide (CID 16981719) is N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide is C=CCc1ccccc1OCCCCn1c(CCCNC(=O)C2CC2)nc2ccccc21.

What is the InChIKey of N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide?

The InChIKey is MZCRYAFBQNKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-2-10-21-11-3-6-14-25(21)32-20-8-7-19-30-24-13-5-4-12-23(24)29-26(30)15-9-18-28-27(31)22-16-17-22/h2-6,11-14,22H,1,7-10,15-20H2,(H,28,31).

What are the key properties of N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide?

N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide has a molecular weight of 431.58 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide is sourced from PubChem (CID 16981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).