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

C32H37N3O2 — CID 16986104

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

3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide (PubChem CID 16986104) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
• PubChem CID: 16986104
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCCNC(=O)CCc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C32H37N3O2/c1-2-13-27-16-6-9-19-30(27)37-25-11-10-24-35-29-18-8-7-17-28(29)34-31(35)20-12-23-33-32(36)22-21-26-14-4-3-5-15-26/h2-9,14-19H,1,10-13,20-25H2,(H,33,36)
• InChIKey: MPACLZUAGOQIFI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.31
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 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide?

The IUPAC name of 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide (CID 16986104) is 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide.

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

The canonical SMILES for 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide is C=CCc1ccccc1OCCCCn1c(CCCNC(=O)CCc2ccccc2)nc2ccccc21.

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

The InChIKey is MPACLZUAGOQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-2-13-27-16-6-9-19-30(27)37-25-11-10-24-35-29-18-8-7-17-28(29)34-31(35)20-12-23-33-32(36)22-21-26-14-4-3-5-15-26/h2-9,14-19H,1,10-13,20-25H2,(H,33,36).

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

3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide has a molecular weight of 495.67 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide is sourced from PubChem (CID 16986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).