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

C17H15N3O3 — CID 44574933

IUPAC3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C17H15N3O3/c1-10(11-3-2-4-13(21)9-11)19-14-15(17(23)16(14)22)20-12-5-7-18-8-6-12/h2-10,19,21H,1H3,(H,18,20)
InChIKeyCYMBWEFLCHYQDR-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.30
Rot. Bonds5

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

3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44574933) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44574933
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C17H15N3O3/c1-10(11-3-2-4-13(21)9-11)19-14-15(17(23)16(14)22)20-12-5-7-18-8-6-12/h2-10,19,21H,1H3,(H,18,20)
InChIKeyCYMBWEFLCHYQDR-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 ≤ 500309.32
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-(4-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25206391
3-{[2-(3-Methoxyphenyl)pyridin-4-yl]amino}-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione
CID 44575124
(E)-3-(4-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 5405848
3-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44575024
3-({[(Pyridin-4-yl)methyl]amino}methyl)phenol
CID 28670291
3-{[1-(2-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574930
3-[4-(4-Hydroxyanilino)-2-pyridinyl]phenol
CID 139448607
3-((4-Hydroxyphenethyl)amino)-4-((pyridin-4-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53367830
3-((4-Hydroxyphenethyl)amino)-4-((pyridin-2-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53369543
3-[[[1-(2-Pyridin-4-ylethyl)piperidin-4-yl]amino]methyl]phenol
CID 72025203
(E)-3-(4-hydroxyanilino)-1-pyridin-4-ylpent-2-en-1-one
CID 5310643

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44574933) is 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CYMBWEFLCHYQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(11-3-2-4-13(21)9-11)19-14-15(17(23)16(14)22)20-12-5-7-18-8-6-12/h2-10,19,21H,1H3,(H,18,20).
What are the key properties of 3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.32 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-(3-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44574933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).