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

C17H15N3O3 — CID 44574930

IUPAC3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1O
InChIInChI=1S/C17H15N3O3/c1-10(12-4-2-3-5-13(12)21)19-14-15(17(23)16(14)22)20-11-6-8-18-9-7-11/h2-10,19,21H,1H3,(H,18,20)
InChIKeyQFVMABQAPDBPMA-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.30
Rot. Bonds5

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

3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44574930) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44574930
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1O
InChIInChI=1S/C17H15N3O3/c1-10(12-4-2-3-5-13(12)21)19-14-15(17(23)16(14)22)20-11-6-8-18-9-7-11/h2-10,19,21H,1H3,(H,18,20)
InChIKeyQFVMABQAPDBPMA-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44574930) is 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1O.
What is the InChIKey of 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QFVMABQAPDBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(12-4-2-3-5-13(12)21)19-14-15(17(23)16(14)22)20-11-6-8-18-9-7-11/h2-10,19,21H,1H3,(H,18,20).
What are the key properties of 3-[1-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[1-(2-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-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44574930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).