[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C19H21N3O5 — CID 2498078

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C19H21N3O5/c1-3-4-9-26-18(24)14-5-7-15(8-6-14)22-17(23)12-27-19(25)16-11-20-13(2)10-21-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyYBYPQNCSLMRJCL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.54
Rot. Bonds8

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

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2498078) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2498078
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1
InChIInChI=1S/C19H21N3O5/c1-3-4-9-26-18(24)14-5-7-15(8-6-14)22-17(23)12-27-19(25)16-11-20-13(2)10-21-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23)
InChIKeyYBYPQNCSLMRJCL-UHFFFAOYSA-N
XLogP2.54
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950221
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] pyrazine-2-carboxylate
CID 7702335
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814
[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2356445
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7812667
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(3-acetylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337047
[2-(4-ethoxyanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 71823503

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2498078) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cnc(C)cn2)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is YBYPQNCSLMRJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-4-9-26-18(24)14-5-7-15(8-6-14)22-17(23)12-27-19(25)16-11-20-13(2)10-21-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2498078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).