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

C13H15N3O3 — CID 114186370

IUPAC3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(C(=O)O)cc2C)no1
InChIInChI=1S/C13H15N3O3/c1-8-7-10(13(17)18)3-4-11(8)14-6-5-12-15-9(2)19-16-12/h3-4,7,14H,5-6H2,1-2H3,(H,17,18)
InChIKeyFSQZILMWIDTPPV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.04
Rot. Bonds5

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

3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (PubChem CID 114186370) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
PubChem CID114186370
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2ccc(C(=O)O)cc2C)no1
InChIInChI=1S/C13H15N3O3/c1-8-7-10(13(17)18)3-4-11(8)14-6-5-12-15-9(2)19-16-12/h3-4,7,14H,5-6H2,1-2H3,(H,17,18)
InChIKeyFSQZILMWIDTPPV-UHFFFAOYSA-N
XLogP2.04
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106422577
3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(propylamino)benzamide
CID 106408291
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106423238
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
2-chloro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 114186360
4-amino-3-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 102978698
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
5-chloro-6-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 114186371
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid (CID 114186370) is 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is Cc1nc(CCNc2ccc(C(=O)O)cc2C)no1.
What is the InChIKey of 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
The InChIKey is FSQZILMWIDTPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-7-10(13(17)18)3-4-11(8)14-6-5-12-15-9(2)19-16-12/h3-4,7,14H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid?
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114186370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).