3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H15N3O3 — CID 44575024

IUPAC3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccncc2)c(NC(CO)c2ccccc2)c1=O
InChIInChI=1S/C17H15N3O3/c21-10-13(11-4-2-1-3-5-11)20-15-14(16(22)17(15)23)19-12-6-8-18-9-7-12/h1-9,13,20-21H,10H2,(H,18,19)
InChIKeyDAGJEDQAVYEPNE-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.57
Rot. Bonds6

About 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44575024) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44575024
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccncc2)c(NC(CO)c2ccccc2)c1=O
InChIInChI=1S/C17H15N3O3/c21-10-13(11-4-2-1-3-5-11)20-15-14(16(22)17(15)23)19-12-6-8-18-9-7-12/h1-9,13,20-21H,10H2,(H,18,19)
InChIKeyDAGJEDQAVYEPNE-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
3-{[1-(3-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574933
3-{[1-(4-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205591
3-(Pyridin-4-ylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 25205759
3-[(4-Methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205762
3-{[1-(4-Hydroxyphenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25206391
3-[(1-Methyl-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25207519
3-{[1-(2-Fluorophenyl)ethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44574929
N-[3-(1-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}ethyl)phenyl]acetamide
CID 44574982
3-{[(1R)-1-Phenylethyl]amino}-4-[(2-phenylpyridin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 44575072
3-(1-Cyclohexylethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830740

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44575024) is 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccncc2)c(NC(CO)c2ccccc2)c1=O.
What is the InChIKey of 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DAGJEDQAVYEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-10-13(11-4-2-1-3-5-11)20-15-14(16(22)17(15)23)19-12-6-8-18-9-7-12/h1-9,13,20-21H,10H2,(H,18,19).
What are the key properties of 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44575024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).