4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C19H24N4O4 — CID 87310366

About 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87310366) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 87310366
• Molecular Formula: C19H24N4O4
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.18
• IUPAC Name: 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2cccc(NCCN)c2)cc1)C(=O)NO
• InChI: InChI=1S/C19H24N4O4/c1-12(24)17(19(26)23-27)22-18(25)14-7-5-13(6-8-14)15-3-2-4-16(11-15)21-10-9-20/h2-8,11-12,17,21,24,27H,9-10,20H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m1/s1
• InChIKey: OOIDQIOIWUAAFU-PXAZEXFGSA-N
• XLogP: 0.71
• TPSA: 136.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87310366) is 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2cccc(NCCN)c2)cc1)C(=O)NO.

What is the InChIKey of 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is OOIDQIOIWUAAFU-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12(24)17(19(26)23-27)22-18(25)14-7-5-13(6-8-14)15-3-2-4-16(11-15)21-10-9-20/h2-8,11-12,17,21,24,27H,9-10,20H2,1H3,(H,22,25)(H,23,26)/t12-,17+/m1/s1.

What are the key properties of 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 372.43 g/mol, XLogP of 0.71, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-aminoethylamino)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87310366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).