3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid

C20H26N2O3 — CID 25109387

IUPAC3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C20H26N2O3/c1-2-3-14-22(19-6-4-5-13-21-19)15-16-25-18-10-7-17(8-11-18)9-12-20(23)24/h4-8,10-11,13H,2-3,9,12,14-16H2,1H3,(H,23,24)
InChIKeyLIYHTWFHJHKYFZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.78
Rot. Bonds11

About 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid

3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 25109387) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
PubChem CID25109387
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C20H26N2O3/c1-2-3-14-22(19-6-4-5-13-21-19)15-16-25-18-10-7-17(8-11-18)9-12-20(23)24/h4-8,10-11,13H,2-3,9,12,14-16H2,1H3,(H,23,24)
InChIKeyLIYHTWFHJHKYFZ-UHFFFAOYSA-N
XLogP3.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (CID 25109387) is 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is CCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is LIYHTWFHJHKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-3-14-22(19-6-4-5-13-21-19)15-16-25-18-10-7-17(8-11-18)9-12-20(23)24/h4-8,10-11,13H,2-3,9,12,14-16H2,1H3,(H,23,24).
What are the key properties of 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25109387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).