4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid

C13H15N3O3 — CID 60838258

IUPAC4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1ncno1)c1ccccc1
InChIInChI=1S/C13H15N3O3/c17-13(18)7-4-8-16(9-12-14-10-15-19-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18)
InChIKeyAHWPYGJNGYPTDK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.94
Rot. Bonds7

About 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid

4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid (PubChem CID 60838258) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid
PubChem CID60838258
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCCN(Cc1ncno1)c1ccccc1
InChIInChI=1S/C13H15N3O3/c17-13(18)7-4-8-16(9-12-14-10-15-19-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18)
InChIKeyAHWPYGJNGYPTDK-UHFFFAOYSA-N
XLogP1.94
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
CID 112641371
4-(N-ethylanilino)butanoic acid
CID 11390560
4-[N-(furan-3-ylmethyl)anilino]butanoic acid
CID 65057027
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[N-[(4-iodophenyl)methyl]anilino]butanoic acid
CID 65478869
4-[N-(2-aminoethyl)anilino]butanoic acid
CID 63654603
4-[N-(2-pyridin-4-ylethyl)anilino]butanoic acid
CID 60892078
3-[N-(1,2-oxazol-4-ylmethyl)anilino]propanoic acid
CID 60873648
4-(N-chloroanilino)butanoic acid
CID 175293353
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
CID 60838393
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256

Frequently Asked Questions

What is the IUPAC name of 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid (CID 60838258) is 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid is O=C(O)CCCN(Cc1ncno1)c1ccccc1.
What is the InChIKey of 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid?
The InChIKey is AHWPYGJNGYPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-13(18)7-4-8-16(9-12-14-10-15-19-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,17,18).
What are the key properties of 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid?
4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1,2,4-oxadiazol-5-ylmethyl)anilino]butanoic acid is sourced from PubChem (CID 60838258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).