3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H15N3O3 — CID 87660002

IUPAC3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2O)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H15N3O3/c21-13-4-2-1-3-11(13)5-10-19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h1-4,6-9,19,21H,5,10H2,(H,18,20)
InChIKeyWHUAFMCHLBSBOZ-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.78
Rot. Bonds6

About 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87660002) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87660002
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccccc2O)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H15N3O3/c21-13-4-2-1-3-11(13)5-10-19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h1-4,6-9,19,21H,5,10H2,(H,18,20)
InChIKeyWHUAFMCHLBSBOZ-UHFFFAOYSA-N
XLogP1.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87660002) is 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccccc2O)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WHUAFMCHLBSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-13-4-2-1-3-11(13)5-10-19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h1-4,6-9,19,21H,5,10H2,(H,18,20).
What are the key properties of 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87660002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).