[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H19N3O4 — CID 8782524

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c(C)c1
InChIInChI=1S/C21H19N3O4/c1-13-6-7-17(14(2)10-13)23-18(25)12-27-21(26)19-15(3)28-20(16(19)11-22)24-8-4-5-9-24/h4-10H,12H2,1-3H3,(H,23,25)
InChIKeyPWJHJUZRXNKYJZ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.66
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782524) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782524
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c(C)c1
InChIInChI=1S/C21H19N3O4/c1-13-6-7-17(14(2)10-13)23-18(25)12-27-21(26)19-15(3)28-20(16(19)11-22)24-8-4-5-9-24/h4-10H,12H2,1-3H3,(H,23,25)
InChIKeyPWJHJUZRXNKYJZ-UHFFFAOYSA-N
XLogP3.66
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782591
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782601
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563025
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 27563027
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782526
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782653
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782701
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782648
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782588

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782524) is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is PWJHJUZRXNKYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-6-7-17(14(2)10-13)23-18(25)12-27-21(26)19-15(3)28-20(16(19)11-22)24-8-4-5-9-24/h4-10H,12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).