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

C14H18N4O3 — CID 53368407

IUPAC3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCNCCO)c(NCc2ccncc2)c1=O
InChIInChI=1S/C14H18N4O3/c19-8-7-16-5-6-17-11-12(14(21)13(11)20)18-9-10-1-3-15-4-2-10/h1-4,16-19H,5-9H2
InChIKeyWRMSOFPMOCLUBV-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.72
Rot. Bonds9

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

3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53368407) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53368407
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCNCCO)c(NCc2ccncc2)c1=O
InChIInChI=1S/C14H18N4O3/c19-8-7-16-5-6-17-11-12(14(21)13(11)20)18-9-10-1-3-15-4-2-10/h1-4,16-19H,5-9H2
InChIKeyWRMSOFPMOCLUBV-UHFFFAOYSA-N
XLogP-0.72
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
2-(2-pyridin-4-ylethylamino)ethanol
CID 564407
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
2-[[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]amino]-N-(2-methylpropyl)acetamide
CID 53371065
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232982
3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369285
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293
3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132425
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 59229103
2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione
CID 142659019

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53368407) is 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCNCCO)c(NCc2ccncc2)c1=O.
What is the InChIKey of 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WRMSOFPMOCLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-8-7-16-5-6-17-11-12(14(21)13(11)20)18-9-10-1-3-15-4-2-10/h1-4,16-19H,5-9H2.
What are the key properties of 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 290.32 g/mol, XLogP of -0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).