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

C23H19N3O3 — CID 11646704

IUPAC3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H19N3O3/c27-22-20(21(23(22)28)26-17-11-13-24-14-12-17)25-15-10-16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,11-14,25H,10,15H2,(H,24,26)
InChIKeyKYHMOCUKKUVQSG-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.87
Rot. Bonds8

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

3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11646704) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID11646704
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H19N3O3/c27-22-20(21(23(22)28)26-17-11-13-24-14-12-17)25-15-10-16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,11-14,25H,10,15H2,(H,24,26)
InChIKeyKYHMOCUKKUVQSG-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
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-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 11646704) is 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KYHMOCUKKUVQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c27-22-20(21(23(22)28)26-17-11-13-24-14-12-17)25-15-10-16-6-8-19(9-7-16)29-18-4-2-1-3-5-18/h1-9,11-14,25H,10,15H2,(H,24,26).
What are the key properties of 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 385.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11646704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).