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

C22H23N3O3 — CID 50815573

IUPAC3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C22H23N3O3/c1-3-12-24-18-9-4-5-10-19(18)25(22(28)21(24)27)13-11-20(26)23-15-17-8-6-7-16(2)14-17/h3-10,14H,1,11-13,15H2,2H3,(H,23,26)
InChIKeyILXMGCMMECAWFP-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.36
Rot. Bonds7

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

3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 50815573) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
PubChem CID50815573
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccc(C)c2)c2ccccc21
InChIInChI=1S/C22H23N3O3/c1-3-12-24-18-9-4-5-10-19(18)25(22(28)21(24)27)13-11-20(26)23-15-17-8-6-7-16(2)14-17/h3-10,14H,1,11-13,15H2,2H3,(H,23,26)
InChIKeyILXMGCMMECAWFP-UHFFFAOYSA-N
XLogP2.36
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.36
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

2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 50802468
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-methylphenyl)methyl]benzamide
CID 50817079
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 50802505
N-[(3-fluorophenyl)methyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815571
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
3-(benzimidazol-1-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 34166297
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 50802507
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide (CID 50815573) is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide is C=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccc(C)c2)c2ccccc21.
What is the InChIKey of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is ILXMGCMMECAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-12-24-18-9-4-5-10-19(18)25(22(28)21(24)27)13-11-20(26)23-15-17-8-6-7-16(2)14-17/h3-10,14H,1,11-13,15H2,2H3,(H,23,26).
What are the key properties of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide?
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide has a molecular weight of 377.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 50815573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).