N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide

C25H31ClN4O3 — CID 90863019

About N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide

N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide (PubChem CID 90863019) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
• PubChem CID: 90863019
• Molecular Formula: C25H31ClN4O3
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.21
• IUPAC Name: N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
• SMILES: CCN(CC)c1ccc(N(C(C)=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
• InChI: InChI=1S/C25H31ClN4O3/c1-4-27(5-2)21-7-9-23(10-8-21)30(18(3)31)28-14-12-22(13-15-28)29-24-11-6-20(26)16-19(24)17-33-25(29)32/h6-11,16,22H,4-5,12-15,17H2,1-3H3
• InChIKey: WJEUESWSTVMEFB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide?

The IUPAC name of N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide (CID 90863019) is N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide.

What is the SMILES notation for N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide?

The canonical SMILES for N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(N(C(C)=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1.

What is the InChIKey of N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide?

The InChIKey is WJEUESWSTVMEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-4-27(5-2)21-7-9-23(10-8-21)30(18(3)31)28-14-12-22(13-15-28)29-24-11-6-20(26)16-19(24)17-33-25(29)32/h6-11,16,22H,4-5,12-15,17H2,1-3H3.

What are the key properties of N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide?

N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide has a molecular weight of 471.00 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 90863019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).