[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C16H17N3O3 — CID 2338211

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cccc(C)c2C)cn1
InChIInChI=1S/C16H17N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyTXHJJEZRGFTUDB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.20
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2338211) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2338211
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2cccc(C)c2C)cn1
InChIInChI=1S/C16H17N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyTXHJJEZRGFTUDB-UHFFFAOYSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2338211) is [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2cccc(C)c2C)cn1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is TXHJJEZRGFTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2338211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).