4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C23H23N3O5 — CID 155384654

About 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 155384654) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 155384654
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: CC(O)C(NC(=O)c1ccc(C#CC#Cc2ccc(CNC3CC3)o2)cc1)C(=O)NO
• InChI: InChI=1S/C23H23N3O5/c1-15(27)21(23(29)26-30)25-22(28)17-8-6-16(7-9-17)4-2-3-5-19-12-13-20(31-19)14-24-18-10-11-18/h6-9,12-13,15,18,21,24,27,30H,10-11,14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: WQNWOGWVSLKHJW-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 123.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 155384654) is 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CC(O)C(NC(=O)c1ccc(C#CC#Cc2ccc(CNC3CC3)o2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is WQNWOGWVSLKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(27)21(23(29)26-30)25-22(28)17-8-6-16(7-9-17)4-2-3-5-19-12-13-20(31-19)14-24-18-10-11-18/h6-9,12-13,15,18,21,24,27,30H,10-11,14H2,1H3,(H,25,28)(H,26,29).

What are the key properties of 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 421.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 155384654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).