3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid

C13H16N2O4 — CID 79799965

IUPAC3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H16N2O4/c1-2-7-14-12(16)9-19-11-5-3-10(15-8-11)4-6-13(17)18/h3-6,8H,2,7,9H2,1H3,(H,14,16)(H,17,18)
InChIKeyMTNIMVTVEONYBQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.08
Rot. Bonds7

About 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid

3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 79799965) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID79799965
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1ccc(C=CC(=O)O)nc1
InChIInChI=1S/C13H16N2O4/c1-2-7-14-12(16)9-19-11-5-3-10(15-8-11)4-6-13(17)18/h3-6,8H,2,7,9H2,1H3,(H,14,16)(H,17,18)
InChIKeyMTNIMVTVEONYBQ-UHFFFAOYSA-N
XLogP1.08
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[2-(3-methylbutylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79790192
2-[(6-fluoro-3-pyridinyl)oxy]-N-propylacetamide
CID 115371607
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43516454
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-[3-oxo-3-(propan-2-ylamino)propoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799484
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43471810
(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
CID 175184878
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
CID 159419255
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid (CID 79799965) is 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid is CCCNC(=O)COc1ccc(C=CC(=O)O)nc1.
What is the InChIKey of 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is MTNIMVTVEONYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-7-14-12(16)9-19-11-5-3-10(15-8-11)4-6-13(17)18/h3-6,8H,2,7,9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid?
3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-oxo-2-(propylamino)ethoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79799965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).