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

C27H35N3O2 — CID 16988055

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

N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide (PubChem CID 16988055) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
• PubChem CID: 16988055
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
• SMILES: C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)CC)nc2ccccc21
• InChI: InChI=1S/C27H35N3O2/c1-3-13-22-14-7-10-17-25(22)32-21-12-20-30-24-16-9-8-15-23(24)29-26(30)18-6-5-11-19-28-27(31)4-2/h3,7-10,14-17H,1,4-6,11-13,18-21H2,2H3,(H,28,31)
• InChIKey: GQYFVZCIJXMFPQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.47
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 N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide?

The IUPAC name of N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide (CID 16988055) is N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide.

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

The canonical SMILES for N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide is C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)CC)nc2ccccc21.

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

The InChIKey is GQYFVZCIJXMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-3-13-22-14-7-10-17-25(22)32-21-12-20-30-24-16-9-8-15-23(24)29-26(30)18-6-5-11-19-28-27(31)4-2/h3,7-10,14-17H,1,4-6,11-13,18-21H2,2H3,(H,28,31).

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

N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide has a molecular weight of 433.60 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide is sourced from PubChem (CID 16988055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).