3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

C24H24N2O6 — CID 20917516

IUPAC3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCOc1ccc(CCNc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OCC
InChIInChI=1S/C24H24N2O6/c1-3-30-17-8-5-14(11-19(17)31-4-2)9-10-25-22-21(23(28)24(22)29)15-6-7-16-18(12-15)32-13-20(27)26-16/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3,(H,26,27)
InChIKeyBDVMRCNCWCVREB-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.73
Rot. Bonds9

About 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20917516) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
PubChem CID20917516
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
SMILESCCOc1ccc(CCNc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OCC
InChIInChI=1S/C24H24N2O6/c1-3-30-17-8-5-14(11-19(17)31-4-2)9-10-25-22-21(23(28)24(22)29)15-6-7-16-18(12-15)32-13-20(27)26-16/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3,(H,26,27)
InChIKeyBDVMRCNCWCVREB-UHFFFAOYSA-N
XLogP2.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917448
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917467
3-(3,4-dimethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917441
3-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917476
3-(2,5-dimethylanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 46277853
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55660720
3-(3-fluoroanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917459
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163339000
7-[(3-methoxy-4-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 99840885
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338819
N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 50966571
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917462

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione (CID 20917516) is 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is CCOc1ccc(CCNc2c(-c3ccc4c(c3)OCC(=O)N4)c(=O)c2=O)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is BDVMRCNCWCVREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-3-30-17-8-5-14(11-19(17)31-4-2)9-10-25-22-21(23(28)24(22)29)15-6-7-16-18(12-15)32-13-20(27)26-16/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione?
3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 436.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)ethylamino]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20917516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).