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

C13H16N4O3 — CID 115934703

IUPACethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1nc(C)no1
InChIInChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(14)12(9)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeyIIQGZGDFMQAYGR-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.75
Rot. Bonds5

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

ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (PubChem CID 115934703) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
PubChem CID115934703
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1nc(C)no1
InChIInChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(14)12(9)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3
InChIKeyIIQGZGDFMQAYGR-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 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (CID 115934703) is ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCc1nc(C)no1.
What is the InChIKey of ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The InChIKey is IIQGZGDFMQAYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-19-13(18)9-5-4-6-10(14)12(9)15-7-11-16-8(2)17-20-11/h4-6,15H,3,7,14H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
ethyl 3-amino-2-[(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 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 115934703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).