N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

C21H20BrN3O4 — CID 50928763

IUPACN-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-3-29-16-7-5-15(6-8-16)25-11-10-24(20(27)21(25)28)13-19(26)23-18-9-4-14(2)12-17(18)22/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyKHOWMPZXBLBCMW-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.11
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (PubChem CID 50928763) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
PubChem CID50928763
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-3-29-16-7-5-15(6-8-16)25-11-10-24(20(27)21(25)28)13-19(26)23-18-9-4-14(2)12-17(18)22/h4-12H,3,13H2,1-2H3,(H,23,26)
InChIKeyKHOWMPZXBLBCMW-UHFFFAOYSA-N
XLogP3.11
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 50928766
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 30564683
N-(3-chlorophenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 30565937
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 50928754
N-(2-chloro-6-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928759
N-(2,4-dimethylphenyl)-2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 22520414
N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224714
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 18591689
N-(2,5-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 22520431
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-(1-phenylethyl)acetamide
CID 51369913
2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 51369909
N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (CID 50928763) is N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c2=O)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The InChIKey is KHOWMPZXBLBCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-3-29-16-7-5-15(6-8-16)25-11-10-24(20(27)21(25)28)13-19(26)23-18-9-4-14(2)12-17(18)22/h4-12H,3,13H2,1-2H3,(H,23,26).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide has a molecular weight of 458.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[4-(4-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is sourced from PubChem (CID 50928763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).