methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate

C12H19N3O3 — CID 114186506

IUPACmethyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1nc(C)no1)C(=O)OC
InChIInChI=1S/C12H19N3O3/c1-4-10(12(16)17-3)5-7-13-8-6-11-14-9(2)15-18-11/h5,13H,4,6-8H2,1-3H3
InChIKeyHYAGKPWYSFCYDK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.02
Rot. Bonds7

About methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate

methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (PubChem CID 114186506) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
PubChem CID114186506
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate
SMILESCCC(=CCNCCc1nc(C)no1)C(=O)OC
InChIInChI=1S/C12H19N3O3/c1-4-10(12(16)17-3)5-7-13-8-6-11-14-9(2)15-18-11/h5,13H,4,6-8H2,1-3H3
InChIKeyHYAGKPWYSFCYDK-UHFFFAOYSA-N
XLogP1.02
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-5-(1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazole
CID 14742597
3-Butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14801695
3-Butyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14801697
3-Ethyl-5-(1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazole
CID 14898757
3-Ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14898765
3-Methyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 14898787
3-Ethyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 23047513
3-Ethenyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 23056710
5-(3-Methyl-1,2,3,6-tetrahydropyridin-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 23057453
5-(3-Ethyl-1,2,3,6-tetrahydropyridin-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 23057490
3-Propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
CID 44209346
3-Methyl-5-(3-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;hydrochloride
CID 14898786

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate (CID 114186506) is methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is CCC(=CCNCCc1nc(C)no1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
The InChIKey is HYAGKPWYSFCYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-10(12(16)17-3)5-7-13-8-6-11-14-9(2)15-18-11/h5,13H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate?
methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]but-2-enoate is sourced from PubChem (CID 114186506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).