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

C17H15N3O3 — CID 25206391

IUPAC3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1
InChIInChI=1S/C17H15N3O3/c1-10(11-2-4-13(21)5-3-11)19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h2-10,19,21H,1H3,(H,18,20)
InChIKeyRMWUQCYBKQXWFK-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.30
Rot. Bonds5

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

3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25206391) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25206391
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1
InChIInChI=1S/C17H15N3O3/c1-10(11-2-4-13(21)5-3-11)19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h2-10,19,21H,1H3,(H,18,20)
InChIKeyRMWUQCYBKQXWFK-UHFFFAOYSA-N
XLogP2.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide
CID 25207521
3-{[1-(3-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574933
5-(4-hydroxyphenyl)-1,6-naphthyridin-2(1H)-one
CID 135666682
3-[2-(4-Phenoxyphenyl)-ethylamino]-4-(pyridin-4-yl-amino)-cyclobut-3-ene-1,2-dione
CID 11646704
7-[2-(4-Hydroxyphenyl)ethylamino]quinoline-5,8-dione
CID 15663345
3-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44575024
3-{[1-(2-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574930
4-[4-(4-Hydroxyanilino)-2-pyridinyl]phenol
CID 139448599
3-[[2-(4-Hydroxyphenyl)-4-pyridinyl]amino]phenol
CID 139448610
Phenol, p-(2-((3-amino-4-pyridyl)amino)ethyl)-, dihydrobromide
CID 205766
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-2-methyl-N-(2-pyridin-3-ylethyl)propanamide
CID 44562141
3-((4-Hydroxyphenethyl)amino)-4-((pyridin-4-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53367830

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25206391) is 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(O)cc1.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RMWUQCYBKQXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(11-2-4-13(21)5-3-11)19-14-15(17(23)16(14)22)20-12-6-8-18-9-7-12/h2-10,19,21H,1H3,(H,18,20).
What are the key properties of 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25206391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).