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

C13H16N4O3 — CID 115545666

IUPACethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2nc(C)no2)c1N
InChIInChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(12(9)14)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeySTDYZMAWUWGGCU-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.75
Rot. Bonds5

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

ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (PubChem CID 115545666) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
PubChem CID115545666
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2nc(C)no2)c1N
InChIInChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(12(9)14)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeySTDYZMAWUWGGCU-UHFFFAOYSA-N
XLogP1.75
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.75
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 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 43074561
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
2-amino-3-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 113331710
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (CID 115545666) is ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2nc(C)no2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The InChIKey is STDYZMAWUWGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(12(9)14)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate has a molecular weight of 276.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 115545666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).