3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C20H18N4O4 — CID 162643070

IUPAC3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=C1COCCN1c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C20H18N4O4/c25-16-12-28-10-9-24(16)15-6-4-13(5-7-15)23-18-17(19(26)20(18)27)22-11-14-3-1-2-8-21-14/h1-8,22-23H,9-12H2
InChIKeyBHROFVYJTGYGME-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.40
Rot. Bonds6

About 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162643070) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162643070
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=C1COCCN1c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C20H18N4O4/c25-16-12-28-10-9-24(16)15-6-4-13(5-7-15)23-18-17(19(26)20(18)27)22-11-14-3-1-2-8-21-14/h1-8,22-23H,9-12H2
InChIKeyBHROFVYJTGYGME-UHFFFAOYSA-N
XLogP1.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

N-(4-morpholin-4-ylphenyl)pyrazine-2-carboxamide
CID 7409168
methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate
CID 155540468
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
CID 118001065
5-Methyl-N-[4-(4-morpholinyl)phenyl]-2-pyrazinecarboxamide
CID 646264
Ethyl 4-[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]piperazine-1-carboxylate
CID 5308921
3-(4-Piperidin-1-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162664665
3-(Pyridin-2-ylmethylamino)-4-(4-thiomorpholin-4-ylanilino)cyclobut-3-ene-1,2-dione
CID 162665507
3-[4-(Dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162665632
3-[4-(1,4-Oxazepan-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162671104
3-(3-Methyl-4-morpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162671274
3-(4-Morpholin-4-ylanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 162677077
3-((2-Hydroxy-3-morpholinopropyl)amino)-4-((pyridin-2-ylmethyl)amino)cyclobut-3-ene-1,2-dione
CID 53370200

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162643070) is 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=C1COCCN1c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BHROFVYJTGYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-16-12-28-10-9-24(16)15-6-4-13(5-7-15)23-18-17(19(26)20(18)27)22-11-14-3-1-2-8-21-14/h1-8,22-23H,9-12H2.
What are the key properties of 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 378.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-oxomorpholin-4-yl)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162643070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).