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

C32H37N3O3 — CID 16991920

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

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (PubChem CID 16991920) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
• PubChem CID: 16991920
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
• SMILES: C=CCc1ccc(OCCn2c(CCCCCNC(=O)c3ccc(C)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H37N3O3/c1-4-10-25-16-19-29(30(23-25)37-3)38-22-21-35-28-12-8-7-11-27(28)34-31(35)13-6-5-9-20-33-32(36)26-17-14-24(2)15-18-26/h4,7-8,11-12,14-19,23H,1,5-6,9-10,13,20-22H2,2-3H3,(H,33,36)
• InChIKey: OTSSOYCADHVCKZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?

The IUPAC name of N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (CID 16991920) is N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.

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

The canonical SMILES for N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is C=CCc1ccc(OCCn2c(CCCCCNC(=O)c3ccc(C)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is OTSSOYCADHVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-4-10-25-16-19-29(30(23-25)37-3)38-22-21-35-28-12-8-7-11-27(28)34-31(35)13-6-5-9-20-33-32(36)26-17-14-24(2)15-18-26/h4,7-8,11-12,14-19,23H,1,5-6,9-10,13,20-22H2,2-3H3,(H,33,36).

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

N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide has a molecular weight of 511.67 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is sourced from PubChem (CID 16991920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).