[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C17H17N3O4 — CID 7737666

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)no2)cc1
InChIInChI=1S/C17H17N3O4/c1-12-4-6-14(7-5-12)20(9-3-8-18)16(21)11-23-17(22)15-10-13(2)19-24-15/h4-7,10H,3,9,11H2,1-2H3
InChIKeyYZTAZNPIVBISLK-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.40
Rot. Bonds6

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 7737666) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID7737666
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)no2)cc1
InChIInChI=1S/C17H17N3O4/c1-12-4-6-14(7-5-12)20(9-3-8-18)16(21)11-23-17(22)15-10-13(2)19-24-15/h4-7,10H,3,9,11H2,1-2H3
InChIKeyYZTAZNPIVBISLK-UHFFFAOYSA-N
XLogP2.40
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 7737666) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(C)no2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is YZTAZNPIVBISLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-4-6-14(7-5-12)20(9-3-8-18)16(21)11-23-17(22)15-10-13(2)19-24-15/h4-7,10H,3,9,11H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7737666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).