3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid

C22H22N2O3 — CID 25109582

IUPAC3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C22H22N2O3/c25-22(26)14-11-18-9-12-20(13-10-18)27-17-16-24(19-6-2-1-3-7-19)21-8-4-5-15-23-21/h1-10,12-13,15H,11,14,16-17H2,(H,25,26)
InChIKeyPQKUQHHPEJJXHN-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.32
Rot. Bonds9

About 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid

3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid (PubChem CID 25109582) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid
PubChem CID25109582
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C22H22N2O3/c25-22(26)14-11-18-9-12-20(13-10-18)27-17-16-24(19-6-2-1-3-7-19)21-8-4-5-15-23-21/h1-10,12-13,15H,11,14,16-17H2,(H,25,26)
InChIKeyPQKUQHHPEJJXHN-UHFFFAOYSA-N
XLogP4.32
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid (CID 25109582) is 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.
What is the InChIKey of 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid?
The InChIKey is PQKUQHHPEJJXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-22(26)14-11-18-9-12-20(13-10-18)27-17-16-24(19-6-2-1-3-7-19)21-8-4-5-15-23-21/h1-10,12-13,15H,11,14,16-17H2,(H,25,26).
What are the key properties of 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid?
3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).