N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

C20H21N3O3 — CID 51123968

IUPACN-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)13-6-8-14(9-7-13)23(4)19(26)12-5-10-15-16(11-12)22-18(25)17(24)21-15/h5-11H,1-4H3,(H,21,24)(H,22,25)
InChIKeyJMCLTVRVZOTHOQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.79
Rot. Bonds2

About N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (PubChem CID 51123968) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
PubChem CID51123968
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O3/c1-20(2,3)13-6-8-14(9-7-13)23(4)19(26)12-5-10-15-16(11-12)22-18(25)17(24)21-15/h5-11H,1-4H3,(H,21,24)(H,22,25)
InChIKeyJMCLTVRVZOTHOQ-UHFFFAOYSA-N
XLogP2.79
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (CID 51123968) is N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is CN(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The InChIKey is JMCLTVRVZOTHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)13-6-8-14(9-7-13)23(4)19(26)12-5-10-15-16(11-12)22-18(25)17(24)21-15/h5-11H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is sourced from PubChem (CID 51123968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).