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

C22H30N2O3 — CID 25109586

IUPAC3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C22H30N2O3/c1-2-3-4-7-16-24(21-8-5-6-15-23-21)17-18-27-20-12-9-19(10-13-20)11-14-22(25)26/h5-6,8-10,12-13,15H,2-4,7,11,14,16-18H2,1H3,(H,25,26)
InChIKeyKEQVIIPGPTVQFG-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.56
Rot. Bonds13

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

3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 25109586) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
PubChem CID25109586
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C22H30N2O3/c1-2-3-4-7-16-24(21-8-5-6-15-23-21)17-18-27-20-12-9-19(10-13-20)11-14-22(25)26/h5-6,8-10,12-13,15H,2-4,7,11,14,16-18H2,1H3,(H,25,26)
InChIKeyKEQVIIPGPTVQFG-UHFFFAOYSA-N
XLogP4.56
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.56
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-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (CID 25109586) is 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is CCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is KEQVIIPGPTVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-3-4-7-16-24(21-8-5-6-15-23-21)17-18-27-20-12-9-19(10-13-20)11-14-22(25)26/h5-6,8-10,12-13,15H,2-4,7,11,14,16-18H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25109586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).