2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide

C21H21N3O3 — CID 50802468

IUPAC2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
SMILESC=CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-3-11-23-17-9-4-5-10-18(17)24(21(27)20(23)26)14-19(25)22-13-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,25)
InChIKeySALVBDBKMIMASR-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.97
Rot. Bonds6

About 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide

2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 50802468) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
PubChem CID50802468
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
SMILESC=CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-3-11-23-17-9-4-5-10-18(17)24(21(27)20(23)26)14-19(25)22-13-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,25)
InChIKeySALVBDBKMIMASR-UHFFFAOYSA-N
XLogP1.97
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 50815573
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 50802505
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 50802507
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 50815635
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
N-[6-methyl-1-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]propanamide
CID 87050383
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 112814038
2-(4-formylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 108995714
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide (CID 50802468) is 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide is C=CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2ccccc21.
What is the InChIKey of 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is SALVBDBKMIMASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-11-23-17-9-4-5-10-18(17)24(21(27)20(23)26)14-19(25)22-13-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,25).
What are the key properties of 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide?
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 50802468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).