N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide

C28H35N3O2 — CID 16989189

About N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide

N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide (PubChem CID 16989189) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
• PubChem CID: 16989189
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
• SMILES: C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)C2CC2)nc2ccccc21
• InChI: InChI=1S/C28H35N3O2/c1-2-11-22-12-5-8-15-26(22)33-21-10-20-31-25-14-7-6-13-24(25)30-27(31)16-4-3-9-19-29-28(32)23-17-18-23/h2,5-8,12-15,23H,1,3-4,9-11,16-21H2,(H,29,32)
• InChIKey: IGIOVKGQGUKYBC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.47
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-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide (CID 16989189) is N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide is C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)C2CC2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The InChIKey is IGIOVKGQGUKYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-2-11-22-12-5-8-15-26(22)33-21-10-20-31-25-14-7-6-13-24(25)30-27(31)16-4-3-9-19-29-28(32)23-17-18-23/h2,5-8,12-15,23H,1,3-4,9-11,16-21H2,(H,29,32).

What are the key properties of N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide has a molecular weight of 445.61 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide is sourced from PubChem (CID 16989189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).