ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate

C13H16N4O3 — CID 106407389

IUPACethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2ncno2)c1
InChIInChI=1S/C13H16N4O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)15-6-5-12-16-8-17-20-12/h3-4,7-8,15H,2,5-6,14H2,1H3
InChIKeyOKEGLVUESHUYGI-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.48
Rot. Bonds6

About ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate

ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate (PubChem CID 106407389) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
PubChem CID106407389
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCc2ncno2)c1
InChIInChI=1S/C13H16N4O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)15-6-5-12-16-8-17-20-12/h3-4,7-8,15H,2,5-6,14H2,1H3
InChIKeyOKEGLVUESHUYGI-UHFFFAOYSA-N
XLogP1.48
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
4-amino-3-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106391499
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106411484
ethyl 3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propanoate
CID 106399552
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate (CID 106407389) is ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate is CCOC(=O)c1ccc(N)c(NCCc2ncno2)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate?
The InChIKey is OKEGLVUESHUYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-19-13(18)9-3-4-10(14)11(7-9)15-6-5-12-16-8-17-20-12/h3-4,7-8,15H,2,5-6,14H2,1H3.
What are the key properties of ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate?
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate has a molecular weight of 276.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate is sourced from PubChem (CID 106407389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).