N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C20H20BrN3O4 — CID 46433882

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(OC)c(Br)c3)ccc21
InChIInChI=1S/C20H20BrN3O4/c1-4-24-16-7-5-13(10-15(16)23-19(26)20(24)27)18(25)22-11(2)12-6-8-17(28-3)14(21)9-12/h5-11H,4H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJAXGVGQWFWKLSH-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.97
Rot. Bonds5

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 46433882) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID46433882
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(OC)c(Br)c3)ccc21
InChIInChI=1S/C20H20BrN3O4/c1-4-24-16-7-5-13(10-15(16)23-19(26)20(24)27)18(25)22-11(2)12-6-8-17(28-3)14(21)9-12/h5-11H,4H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJAXGVGQWFWKLSH-UHFFFAOYSA-N
XLogP2.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

1-ethyl-N-[(1S)-1-naphthalen-2-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40986105
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 40716634
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763516
N-(4-chloro-2,5-dimethoxyphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26620345
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
N-[1-(4-chlorophenyl)propyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17441845
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346
1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573
3-bromo-4-methoxy-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739360
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 46433882) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(OC)c(Br)c3)ccc21.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is JAXGVGQWFWKLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-4-24-16-7-5-13(10-15(16)23-19(26)20(24)27)18(25)22-11(2)12-6-8-17(28-3)14(21)9-12/h5-11H,4H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 46433882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).