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

C18H17N3O3 — CID 53369543

IUPAC3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(O)cc2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C18H17N3O3/c22-14-6-4-12(5-7-14)8-10-20-15-16(18(24)17(15)23)21-11-13-3-1-2-9-19-13/h1-7,9,20-22H,8,10-11H2
InChIKeyLJIGIISGULWPJH-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.65
Rot. Bonds7

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

3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369543) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369543
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCc2ccc(O)cc2)c(NCc2ccccn2)c1=O
InChIInChI=1S/C18H17N3O3/c22-14-6-4-12(5-7-14)8-10-20-15-16(18(24)17(15)23)21-11-13-3-1-2-9-19-13/h1-7,9,20-22H,8,10-11H2
InChIKeyLJIGIISGULWPJH-UHFFFAOYSA-N
XLogP1.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.65
H-Bond Donors ≤ 53
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-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369543) is 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCc2ccc(O)cc2)c(NCc2ccccn2)c1=O.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LJIGIISGULWPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-14-6-4-12(5-7-14)8-10-20-15-16(18(24)17(15)23)21-11-13-3-1-2-9-19-13/h1-7,9,20-22H,8,10-11H2.
What are the key properties of 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 323.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).