4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

C24H32N4O5 — CID 45484583

About 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (PubChem CID 45484583) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
• PubChem CID: 45484583
• Molecular Formula: C24H32N4O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
• SMILES: CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
• InChI: InChI=1S/C24H32N4O5/c1-24(2,12-15-5-7-16(8-6-15)27-20(31)4-3-11-25)26-13-19(30)17-9-10-18(29)22-23(17)33-14-21(32)28-22/h5-10,19,26,29-30H,3-4,11-14,25H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: SZSJRKLPTIBKNS-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 145.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The IUPAC name of 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (CID 45484583) is 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

What is the SMILES notation for 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The canonical SMILES for 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.

What is the InChIKey of 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

The InChIKey is SZSJRKLPTIBKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-24(2,12-15-5-7-16(8-6-15)27-20(31)4-3-11-25)26-13-19(30)17-9-10-18(29)22-23(17)33-14-21(32)28-22/h5-10,19,26,29-30H,3-4,11-14,25H2,1-2H3,(H,27,31)(H,28,32).

What are the key properties of 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?

4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide has a molecular weight of 456.54 g/mol, XLogP of 2.04, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is sourced from PubChem (CID 45484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).