[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate

C14H12ClN3O3 — CID 2346501

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-1-10(2-4-11)7-18-13(19)9-21-14(20)12-8-16-5-6-17-12/h1-6,8H,7,9H2,(H,18,19)
InChIKeyGTNDITNMHNAAOO-UHFFFAOYSA-N
MW305.72 g/mol
LogP1.60
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2346501) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2346501
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-11-3-1-10(2-4-11)7-18-13(19)9-21-14(20)12-8-16-5-6-17-12/h1-6,8H,7,9H2,(H,18,19)
InChIKeyGTNDITNMHNAAOO-UHFFFAOYSA-N
XLogP1.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate (CID 2346501) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is GTNDITNMHNAAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-11-3-1-10(2-4-11)7-18-13(19)9-21-14(20)12-8-16-5-6-17-12/h1-6,8H,7,9H2,(H,18,19).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2346501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).