3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H23N3O2 — CID 134458796

IUPAC3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C17H23N3O2/c1-2-3-4-5-6-7-10-19-14-15(17(22)16(14)21)20-13-8-11-18-12-9-13/h8-9,11-12,19H,2-7,10H2,1H3,(H,18,20)
InChIKeyAQKFWLASVOZGOF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.19
Rot. Bonds10

About 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 134458796) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID134458796
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C17H23N3O2/c1-2-3-4-5-6-7-10-19-14-15(17(22)16(14)21)20-13-8-11-18-12-9-13/h8-9,11-12,19H,2-7,10H2,1H3,(H,18,20)
InChIKeyAQKFWLASVOZGOF-UHFFFAOYSA-N
XLogP3.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
3-oxo-N-pyridin-4-yldodecanamide
CID 118730971
N-Octylpyridin-4-amine
CID 3017535
N-decylpyridin-4-amine hydrochloride
CID 12895979
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-(Tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10490577
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10635986
3-(Tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473468
3-(Tert-butylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473469

Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 134458796) is 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CCCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is AQKFWLASVOZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-3-4-5-6-7-10-19-14-15(17(22)16(14)21)20-13-8-11-18-12-9-13/h8-9,11-12,19H,2-7,10H2,1H3,(H,18,20).
What are the key properties of 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 301.39 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134458796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).