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

C17H17N3O4 — CID 2539938

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H17N3O4/c1-12-16(13(2)24-19-12)17(22)23-11-15(21)20(10-6-9-18)14-7-4-3-5-8-14/h3-5,7-8H,6,10-11H2,1-2H3
InChIKeySOZWYPGZDCSXPV-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.40
Rot. Bonds6

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

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2539938) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2539938
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C17H17N3O4/c1-12-16(13(2)24-19-12)17(22)23-11-15(21)20(10-6-9-18)14-7-4-3-5-8-14/h3-5,7-8H,6,10-11H2,1-2H3
InChIKeySOZWYPGZDCSXPV-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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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2570326
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 6915644
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531004
[2-(3-Methylanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660567
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16306830
[2-(Benzhydrylamino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2416796
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539613
[2-[2-(Cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2570542
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737666
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2113722
[2-(N-methylanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614408
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4885332

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2539938) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is SOZWYPGZDCSXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12-16(13(2)24-19-12)17(22)23-11-15(21)20(10-6-9-18)14-7-4-3-5-8-14/h3-5,7-8H,6,10-11H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-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)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2539938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).