2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid

C20H26N2O3 — CID 11393726

IUPAC2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid
SMILESCCCCN(CCCOc1cccc(CC(=O)O)c1)c1ccccn1
InChIInChI=1S/C20H26N2O3/c1-2-3-12-22(19-10-4-5-11-21-19)13-7-14-25-18-9-6-8-17(15-18)16-20(23)24/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,23,24)
InChIKeyXOCIROTXROITHK-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.78
Rot. Bonds11

About 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid

2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid (PubChem CID 11393726) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid
PubChem CID11393726
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid
SMILESCCCCN(CCCOc1cccc(CC(=O)O)c1)c1ccccn1
InChIInChI=1S/C20H26N2O3/c1-2-3-12-22(19-10-4-5-11-21-19)13-7-14-25-18-9-6-8-17(15-18)16-20(23)24/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,23,24)
InChIKeyXOCIROTXROITHK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid (CID 11393726) is 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid is CCCCN(CCCOc1cccc(CC(=O)O)c1)c1ccccn1.
What is the InChIKey of 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid?
The InChIKey is XOCIROTXROITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-3-12-22(19-10-4-5-11-21-19)13-7-14-25-18-9-6-8-17(15-18)16-20(23)24/h4-6,8-11,15H,2-3,7,12-14,16H2,1H3,(H,23,24).
What are the key properties of 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid?
2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic 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 2-[3-[3-[butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 11393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).