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

C25H31ClN4O3 — CID 90863019

IUPACN-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(N(C(C)=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=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
InChIKeyWJEUESWSTVMEFB-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.08
Rot. Bonds6

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 NameN-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
PubChem CID90863019
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC NameN-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(N(C(C)=O)N2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=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
InChIKeyWJEUESWSTVMEFB-UHFFFAOYSA-N
XLogP5.08
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).