3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H20N4O3 — CID 53369285

IUPAC3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)C(CNc1c(NCc2ccncc2)c(=O)c1=O)c1ccco1
InChIInChI=1S/C18H20N4O3/c1-22(2)13(14-4-3-9-25-14)11-21-16-15(17(23)18(16)24)20-10-12-5-7-19-8-6-12/h3-9,13,20-21H,10-11H2,1-2H3
InChIKeyDEYFQUYICWLUCY-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.60
Rot. Bonds8

About 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369285) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369285
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)C(CNc1c(NCc2ccncc2)c(=O)c1=O)c1ccco1
InChIInChI=1S/C18H20N4O3/c1-22(2)13(14-4-3-9-25-14)11-21-16-15(17(23)18(16)24)20-10-12-5-7-19-8-6-12/h3-9,13,20-21H,10-11H2,1-2H3
InChIKeyDEYFQUYICWLUCY-UHFFFAOYSA-N
XLogP1.60
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 98232928
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98231510
3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 98210424
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232772
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
(1S)-N'-(6-chloropyrazin-2-yl)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 95243026
1-(furan-2-yl)-N,N-dimethyl-N'-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
CID 55109777
2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
CID 53371065
N'-(2,2-dimethylpropyl)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 61323901
4-[[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]methyl]benzamide
CID 43232712
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369783

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369285) is 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is CN(C)C(CNc1c(NCc2ccncc2)c(=O)c1=O)c1ccco1.
What is the InChIKey of 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DEYFQUYICWLUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-22(2)13(14-4-3-9-25-14)11-21-16-15(17(23)18(16)24)20-10-12-5-7-19-8-6-12/h3-9,13,20-21H,10-11H2,1-2H3.
What are the key properties of 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 340.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).