[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate

C21H22N2O5 — CID 2111665

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H22N2O5/c1-3-23(4-2)16-8-5-14(6-9-16)21(26)28-12-18(24)15-7-10-19-17(11-15)22-20(25)13-27-19/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)
InChIKeyWAUXETCQOLPPFD-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.90
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate (PubChem CID 2111665) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
PubChem CID2111665
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H22N2O5/c1-3-23(4-2)16-8-5-14(6-9-16)21(26)28-12-18(24)15-7-10-19-17(11-15)22-20(25)13-27-19/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)
InChIKeyWAUXETCQOLPPFD-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate with MolForge

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Related Compounds

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2346974
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55306326

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate (CID 2111665) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate?
The InChIKey is WAUXETCQOLPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-23(4-2)16-8-5-14(6-9-16)21(26)28-12-18(24)15-7-10-19-17(11-15)22-20(25)13-27-19/h5-11H,3-4,12-13H2,1-2H3,(H,22,25).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2111665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).