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

C25H36N2O3 — CID 11177414

IUPAC3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C25H36N2O3/c1-2-3-4-5-6-7-10-19-27(24-11-8-9-18-26-24)20-21-30-23-15-12-22(13-16-23)14-17-25(28)29/h8-9,11-13,15-16,18H,2-7,10,14,17,19-21H2,1H3,(H,28,29)
InChIKeyKXVJQYXEGLDZFW-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.73
Rot. Bonds16

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

3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 11177414) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
PubChem CID11177414
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1
InChIInChI=1S/C25H36N2O3/c1-2-3-4-5-6-7-10-19-27(24-11-8-9-18-26-24)20-21-30-23-15-12-22(13-16-23)14-17-25(28)29/h8-9,11-13,15-16,18H,2-7,10,14,17,19-21H2,1H3,(H,28,29)
InChIKeyKXVJQYXEGLDZFW-UHFFFAOYSA-N
XLogP5.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.73
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-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid (CID 11177414) is 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is CCCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1.
What is the InChIKey of 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is KXVJQYXEGLDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-2-3-4-5-6-7-10-19-27(24-11-8-9-18-26-24)20-21-30-23-15-12-22(13-16-23)14-17-25(28)29/h8-9,11-13,15-16,18H,2-7,10,14,17,19-21H2,1H3,(H,28,29).
What are the key properties of 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid?
3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).