N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide

C28H37N3O3 — CID 16987925

About N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16987925) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16987925
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCCCCNC(C)=O)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H37N3O3/c1-4-12-23-16-17-26(27(21-23)33-3)34-20-11-10-19-31-25-14-8-7-13-24(25)30-28(31)15-6-5-9-18-29-22(2)32/h4,7-8,12-14,16-17,21H,5-6,9-11,15,18-20H2,1-3H3,(H,29,32)/b12-4+
• InChIKey: AQIBONKAAQGKNN-UUILKARUSA-N
• XLogP: 5.79
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.79
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-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16987925) is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide is C/C=C/c1ccc(OCCCCn2c(CCCCCNC(C)=O)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is AQIBONKAAQGKNN-UUILKARUSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-4-12-23-16-17-26(27(21-23)33-3)34-20-11-10-19-31-25-14-8-7-13-24(25)30-28(31)15-6-5-9-18-29-22(2)32/h4,7-8,12-14,16-17,21H,5-6,9-11,15,18-20H2,1-3H3,(H,29,32)/b12-4+.

What are the key properties of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide?

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 463.62 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16987925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).