N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide

C28H24N6O4 — CID 87554276

About N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide

N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide (PubChem CID 87554276) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
• PubChem CID: 87554276
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2oc3ccccc3c2Cc2ncncn2)cc1
• InChI: InChI=1S/C28H24N6O4/c29-23-6-2-3-7-24(23)33-27(36)19-9-11-20(12-10-19)37-14-13-34(18-35)28-22(15-26-31-16-30-17-32-26)21-5-1-4-8-25(21)38-28/h1-12,16-18H,13-15,29H2,(H,33,36)
• InChIKey: JYABHMOLNFUNNH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide (CID 87554276) is N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide is Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2oc3ccccc3c2Cc2ncncn2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The InChIKey is JYABHMOLNFUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c29-23-6-2-3-7-24(23)33-27(36)19-9-11-20(12-10-19)37-14-13-34(18-35)28-22(15-26-31-16-30-17-32-26)21-5-1-4-8-25(21)38-28/h1-12,16-18H,13-15,29H2,(H,33,36).

What are the key properties of N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide has a molecular weight of 508.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[2-[formyl-[3-(1,3,5-triazin-2-ylmethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide is sourced from PubChem (CID 87554276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).