[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate

C17H19N3O3 — CID 2356441

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NCCCc2ccccc2)cn1
InChIInChI=1S/C17H19N3O3/c1-13-10-20-15(11-19-13)17(22)23-12-16(21)18-9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21)
InChIKeyJIFHNACVZBZAEB-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.69
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2356441) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2356441
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)NCCCc2ccccc2)cn1
InChIInChI=1S/C17H19N3O3/c1-13-10-20-15(11-19-13)17(22)23-12-16(21)18-9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21)
InChIKeyJIFHNACVZBZAEB-UHFFFAOYSA-N
XLogP1.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate (CID 2356441) is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)NCCCc2ccccc2)cn1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is JIFHNACVZBZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-10-20-15(11-19-13)17(22)23-12-16(21)18-9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2356441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).