4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid

C16H16N2O3 — CID 804603

IUPAC4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C16H16N2O3/c19-15(5-6-16(20)21)18-14-3-1-12(2-4-14)11-13-7-9-17-10-8-13/h1-4,7-10H,5-6,11H2,(H,18,19)(H,20,21)
InChIKeyJAXSELKSZJMFSA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.48
Rot. Bonds6

About 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid

4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid (PubChem CID 804603) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid
PubChem CID804603
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C16H16N2O3/c19-15(5-6-16(20)21)18-14-3-1-12(2-4-14)11-13-7-9-17-10-8-13/h1-4,7-10H,5-6,11H2,(H,18,19)(H,20,21)
InChIKeyJAXSELKSZJMFSA-UHFFFAOYSA-N
XLogP2.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid (CID 804603) is 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid?
The InChIKey is JAXSELKSZJMFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(5-6-16(20)21)18-14-3-1-12(2-4-14)11-13-7-9-17-10-8-13/h1-4,7-10H,5-6,11H2,(H,18,19)(H,20,21).
What are the key properties of 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid?
4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid is sourced from PubChem (CID 804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).