N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

C21H19N3O6 — CID 50928878

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccccc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-10-9-23(20(26)21(24)27)12-19(25)22-14-7-8-17-18(11-14)30-13-29-17/h3-11H,2,12-13H2,1H3,(H,22,25)
InChIKeyHFKNWEZPYSMWAG-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.77
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (PubChem CID 50928878) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
PubChem CID50928878
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
SMILESCCOc1ccccc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-10-9-23(20(26)21(24)27)12-19(25)22-14-7-8-17-18(11-14)30-13-29-17/h3-11H,2,12-13H2,1H3,(H,22,25)
InChIKeyHFKNWEZPYSMWAG-UHFFFAOYSA-N
XLogP1.77
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928850
N-(3-chlorophenyl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 30565945
N-(1,3-benzodioxol-5-yl)-2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 51370128
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
N-butyl-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 95917475
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50928836
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
2-[4-(1,3-benzodioxol-5-yl)-6-oxopyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 30935496
1-(2-ethoxyphenyl)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazine-2,3-dione
CID 50928882

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide (CID 50928878) is N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc3c(c2)OCO3)c(=O)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
The InChIKey is HFKNWEZPYSMWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-28-16-6-4-3-5-15(16)24-10-9-23(20(26)21(24)27)12-19(25)22-14-7-8-17-18(11-14)30-13-29-17/h3-11H,2,12-13H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide has a molecular weight of 409.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide is sourced from PubChem (CID 50928878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).