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

C21H28N2O3 — CID 25109585

IUPAC3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C21H28N2O3/c1-2-3-6-15-23(20-7-4-5-14-22-20)16-17-26-19-11-8-18(9-12-19)10-13-21(24)25/h4-5,7-9,11-12,14H,2-3,6,10,13,15-17H2,1H3,(H,24,25)
InChIKeyDATDYVCOMLKOQI-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.17
Rot. Bonds12

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

3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 25109585) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
PubChem CID25109585
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C21H28N2O3/c1-2-3-6-15-23(20-7-4-5-14-22-20)16-17-26-19-11-8-18(9-12-19)10-13-21(24)25/h4-5,7-9,11-12,14H,2-3,6,10,13,15-17H2,1H3,(H,24,25)
InChIKeyDATDYVCOMLKOQI-UHFFFAOYSA-N
XLogP4.17
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.17
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 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (CID 25109585) is 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is CCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is DATDYVCOMLKOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-3-6-15-23(20-7-4-5-14-22-20)16-17-26-19-11-8-18(9-12-19)10-13-21(24)25/h4-5,7-9,11-12,14H,2-3,6,10,13,15-17H2,1H3,(H,24,25).
What are the key properties of 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 356.47 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25109585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).