[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate

C15H13Cl2N3O3 — CID 4618368

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c16-11-2-1-10(12(17)7-11)3-4-20-14(21)9-23-15(22)13-8-18-5-6-19-13/h1-2,5-8H,3-4,9H2,(H,20,21)
InChIKeyPVAWJJNNKNXOSM-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.30
Rot. Bonds6

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 4618368) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID4618368
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O3/c16-11-2-1-10(12(17)7-11)3-4-20-14(21)9-23-15(22)13-8-18-5-6-19-13/h1-2,5-8H,3-4,9H2,(H,20,21)
InChIKeyPVAWJJNNKNXOSM-UHFFFAOYSA-N
XLogP2.30
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate (CID 4618368) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is PVAWJJNNKNXOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c16-11-2-1-10(12(17)7-11)3-4-20-14(21)9-23-15(22)13-8-18-5-6-19-13/h1-2,5-8H,3-4,9H2,(H,20,21).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 4618368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).