4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

C31H35N3O2 — CID 16991917

About 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991917) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991917
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2ccc(C)cc2)nc2ccccc21
• InChI: InChI=1S/C31H35N3O2/c1-3-11-25-12-6-9-15-29(25)36-23-22-34-28-14-8-7-13-27(28)33-30(34)16-5-4-10-21-32-31(35)26-19-17-24(2)18-20-26/h3,6-9,12-15,17-20H,1,4-5,10-11,16,21-23H2,2H3,(H,32,35)
• InChIKey: UIFRNGOULNRINI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.30
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 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991917) is 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2ccc(C)cc2)nc2ccccc21.

What is the InChIKey of 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is UIFRNGOULNRINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-3-11-25-12-6-9-15-29(25)36-23-22-34-28-14-8-7-13-27(28)33-30(34)16-5-4-10-21-32-31(35)26-19-17-24(2)18-20-26/h3,6-9,12-15,17-20H,1,4-5,10-11,16,21-23H2,2H3,(H,32,35).

What are the key properties of 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 481.64 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).