2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide

C21H22ClN3O3 — CID 2494142

IUPAC2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)23-18(26)13-25-17-11-15(22)9-10-16(17)24(19(27)20(25)28)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyLDWAXUWDQZKCFK-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.78
Rot. Bonds4

About 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide

2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide (PubChem CID 2494142) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide
PubChem CID2494142
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O3/c1-21(2,3)23-18(26)13-25-17-11-15(22)9-10-16(17)24(19(27)20(25)28)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyLDWAXUWDQZKCFK-UHFFFAOYSA-N
XLogP2.78
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide (CID 2494142) is 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide is CC(C)(C)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide?
The InChIKey is LDWAXUWDQZKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-21(2,3)23-18(26)13-25-17-11-15(22)9-10-16(17)24(19(27)20(25)28)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide?
2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide has a molecular weight of 399.88 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-chloro-2,3-dioxoquinoxalin-1-yl)-N-tert-butylacetamide is sourced from PubChem (CID 2494142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).