[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C16H17N3O3 — CID 2433674

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C16H17N3O3/c1-11-3-5-13(6-4-11)8-19-15(20)10-22-16(21)14-9-17-12(2)7-18-14/h3-7,9H,8,10H2,1-2H3,(H,19,20)
InChIKeyVCTUBVHFEULIOU-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.57
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2433674) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2433674
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C16H17N3O3/c1-11-3-5-13(6-4-11)8-19-15(20)10-22-16(21)14-9-17-12(2)7-18-14/h3-7,9H,8,10H2,1-2H3,(H,19,20)
InChIKeyVCTUBVHFEULIOU-UHFFFAOYSA-N
XLogP1.57
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2433674) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cnc(C)cn2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is VCTUBVHFEULIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11-3-5-13(6-4-11)8-19-15(20)10-22-16(21)14-9-17-12(2)7-18-14/h3-7,9H,8,10H2,1-2H3,(H,19,20).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2433674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).