N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C28H29N3O2 — CID 16967385

About N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16967385) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16967385
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccccc1OCCCn1c(C(C)NC(=O)c2ccccc2)nc2ccccc21
• InChI: InChI=1S/C28H29N3O2/c1-3-12-22-13-7-10-18-26(22)33-20-11-19-31-25-17-9-8-16-24(25)30-27(31)21(2)29-28(32)23-14-5-4-6-15-23/h3-10,13-18,21H,1,11-12,19-20H2,2H3,(H,29,32)
• InChIKey: YHPQVWGMHACDOT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.72
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-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16967385) is N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccccc1OCCCn1c(C(C)NC(=O)c2ccccc2)nc2ccccc21.

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

The InChIKey is YHPQVWGMHACDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-12-22-13-7-10-18-26(22)33-20-11-19-31-25-17-9-8-16-24(25)30-27(31)21(2)29-28(32)23-14-5-4-6-15-23/h3-10,13-18,21H,1,11-12,19-20H2,2H3,(H,29,32).

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

N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16967385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).