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

C32H37N3O3 — CID 16991295

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

4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991295) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991295
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)c2ccc(OC)cc2)nc2ccccc21
• InChI: InChI=1S/C32H37N3O3/c1-3-12-25-13-6-9-16-30(25)38-24-11-23-35-29-15-8-7-14-28(29)34-31(35)17-5-4-10-22-33-32(36)26-18-20-27(37-2)21-19-26/h3,6-9,13-16,18-21H,1,4-5,10-12,17,22-24H2,2H3,(H,33,36)
• InChIKey: KYLZBIQSHRCXGL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	6.39
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 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991295) is 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)c2ccc(OC)cc2)nc2ccccc21.

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

The InChIKey is KYLZBIQSHRCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-12-25-13-6-9-16-30(25)38-24-11-23-35-29-15-8-7-14-28(29)34-31(35)17-5-4-10-22-33-32(36)26-18-20-27(37-2)21-19-26/h3,6-9,13-16,18-21H,1,4-5,10-12,17,22-24H2,2H3,(H,33,36).

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

4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).