[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C22H21N3O5 — CID 7950221

IUPAC[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3cnc(C)cn3)cc2)cc1
InChIInChI=1S/C22H21N3O5/c1-3-28-17-8-10-19(11-9-17)30-18-6-4-16(5-7-18)25-21(26)14-29-22(27)20-13-23-15(2)12-24-20/h4-13H,3,14H2,1-2H3,(H,25,26)
InChIKeyVSTZRNFRRCAXCJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.77
Rot. Bonds8

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

[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950221) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID7950221
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3cnc(C)cn3)cc2)cc1
InChIInChI=1S/C22H21N3O5/c1-3-28-17-8-10-19(11-9-17)30-18-6-4-16(5-7-18)25-21(26)14-29-22(27)20-13-23-15(2)12-24-20/h4-13H,3,14H2,1-2H3,(H,25,26)
InChIKeyVSTZRNFRRCAXCJ-UHFFFAOYSA-N
XLogP3.77
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2356445
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199840
[2-(4-ethoxyanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 71823503
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 7760622
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(3-acetamidoanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760422
[2-(3-methylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337979
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2338086
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498020
[2-(3-acetylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2337047
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019701

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 7950221) is [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is CCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3cnc(C)cn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is VSTZRNFRRCAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-28-17-8-10-19(11-9-17)30-18-6-4-16(5-7-18)25-21(26)14-29-22(27)20-13-23-15(2)12-24-20/h4-13H,3,14H2,1-2H3,(H,25,26).
What are the key properties of [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).