N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide

C32H30N4O4 — CID 87554535

About N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide

N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide (PubChem CID 87554535) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide
• PubChem CID: 87554535
• Molecular Formula: C32H30N4O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2cc3cc(CNCc4ccccc4)ccc3o2)cc1
• InChI: InChI=1S/C32H30N4O4/c33-28-8-4-5-9-29(28)35-32(38)25-11-13-27(14-12-25)39-17-16-36(22-37)31-19-26-18-24(10-15-30(26)40-31)21-34-20-23-6-2-1-3-7-23/h1-15,18-19,22,34H,16-17,20-21,33H2,(H,35,38)
• InChIKey: RLNHZGNHCLRLDQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 109.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide (CID 87554535) is N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide is Nc1ccccc1NC(=O)c1ccc(OCCN(C=O)c2cc3cc(CNCc4ccccc4)ccc3o2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide?

The InChIKey is RLNHZGNHCLRLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c33-28-8-4-5-9-29(28)35-32(38)25-11-13-27(14-12-25)39-17-16-36(22-37)31-19-26-18-24(10-15-30(26)40-31)21-34-20-23-6-2-1-3-7-23/h1-15,18-19,22,34H,16-17,20-21,33H2,(H,35,38).

What are the key properties of N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide?

N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide has a molecular weight of 534.62 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[2-[[5-[(benzylamino)methyl]-1-benzofuran-2-yl]-formylamino]ethoxy]benzamide is sourced from PubChem (CID 87554535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).