N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide

C32H29N3O4 — CID 87554590

About N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide

N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide (PubChem CID 87554590) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
• PubChem CID: 87554590
• Molecular Formula: C32H29N3O4
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2cc3c(CCc4ccccc4)cccc3o2)cc1
• InChI: InChI=1S/C32H29N3O4/c33-28-10-4-5-11-29(28)34-32(37)25-15-17-26(18-16-25)38-20-19-35(22-36)31-21-27-24(9-6-12-30(27)39-31)14-13-23-7-2-1-3-8-23/h1-12,15-18,21-22H,13-14,19-20,33H2,(H,34,37)
• InChIKey: GPHXSYHVZWDPKO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 97.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide (CID 87554590) is N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide is Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2cc3c(CCc4ccccc4)cccc3o2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

The InChIKey is GPHXSYHVZWDPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c33-28-10-4-5-11-29(28)34-32(37)25-15-17-26(18-16-25)38-20-19-35(22-36)31-21-27-24(9-6-12-30(27)39-31)14-13-23-7-2-1-3-8-23/h1-12,15-18,21-22H,13-14,19-20,33H2,(H,34,37).

What are the key properties of N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide?

N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide has a molecular weight of 519.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[2-[formyl-[4-(2-phenylethyl)-1-benzofuran-2-yl]amino]ethoxy]benzamide is sourced from PubChem (CID 87554590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).