5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

C12H14N4O3 — CID 106422577

IUPAC5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(N)cc2C(=O)O)no1
InChIInChI=1S/C12H14N4O3/c1-7-15-11(16-19-7)4-5-14-10-3-2-8(13)6-9(10)12(17)18/h2-3,6,14H,4-5,13H2,1H3,(H,17,18)
InChIKeyIAPNQZLUSNREBL-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.31
Rot. Bonds5

About 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid

5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (PubChem CID 106422577) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
PubChem CID106422577
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(N)cc2C(=O)O)no1
InChIInChI=1S/C12H14N4O3/c1-7-15-11(16-19-7)4-5-14-10-3-2-8(13)6-9(10)12(17)18/h2-3,6,14H,4-5,13H2,1H3,(H,17,18)
InChIKeyIAPNQZLUSNREBL-UHFFFAOYSA-N
XLogP1.31
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
4-amino-N-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106414056
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106422564
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114186370
4-amino-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106413248
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106423238
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazine-4-carboxylic acid
CID 114186957
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
2-amino-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106422586

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (CID 106422577) is 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is Cc1nc(CCNc2ccc(N)cc2C(=O)O)no1.
What is the InChIKey of 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The InChIKey is IAPNQZLUSNREBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-15-11(16-19-7)4-5-14-10-3-2-8(13)6-9(10)12(17)18/h2-3,6,14H,4-5,13H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106422577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).