3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide

C21H22N4O7 — CID 87108320

About 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide

3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 87108320) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 87108320
• Molecular Formula: C21H22N4O7
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.15
• IUPAC Name: 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(CNCc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12)NO
• InChI: InChI=1S/C21H22N4O7/c26-18(24-29)12-22-11-16-15-3-1-2-4-17(15)32-19(16)21(28)23-9-10-31-14-7-5-13(6-8-14)20(27)25-30/h1-8,22,29-30H,9-12H2,(H,23,28)(H,24,26)(H,25,27)
• InChIKey: LEEXPLSIPDZRNT-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 162.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide (CID 87108320) is 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide is O=C(CNCc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12)NO.

What is the InChIKey of 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?

The InChIKey is LEEXPLSIPDZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c26-18(24-29)12-22-11-16-15-3-1-2-4-17(15)32-19(16)21(28)23-9-10-31-14-7-5-13(6-8-14)20(27)25-30/h1-8,22,29-30H,9-12H2,(H,23,28)(H,24,26)(H,25,27).

What are the key properties of 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide?

3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 0.96, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87108320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).