3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

C33H39N3O3 — CID 16990838

About 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990838) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990838
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCCCCNC(=O)c2cccc(OC)c2)nc2ccccc21
• InChI: InChI=1S/C33H39N3O3/c1-3-14-26-15-6-9-20-31(26)39-24-12-11-23-36-30-19-8-7-18-29(30)35-32(36)21-5-4-10-22-34-33(37)27-16-13-17-28(25-27)38-2/h3,6-9,13,15-20,25H,1,4-5,10-12,14,21-24H2,2H3,(H,34,37)
• InChIKey: GWOWFLQIAYIYIA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.78
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 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990838) is 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCCCn1c(CCCCCNC(=O)c2cccc(OC)c2)nc2ccccc21.

What is the InChIKey of 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is GWOWFLQIAYIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-3-14-26-15-6-9-20-31(26)39-24-12-11-23-36-30-19-8-7-18-29(30)35-32(36)21-5-4-10-22-34-33(37)27-16-13-17-28(25-27)38-2/h3,6-9,13,15-20,25H,1,4-5,10-12,14,21-24H2,2H3,(H,34,37).

What are the key properties of 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 525.69 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).