3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C14H17N3O2 — CID 15838832

IUPAC3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-6-4-5-7-15-9/h4-7,16-17H,8H2,1-3H3
InChIKeyLWNQGUXDFPCMRH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.50
Rot. Bonds4

About 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15838832) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID15838832
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(NCc2ccccn2)c(=O)c1=O
InChIInChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-6-4-5-7-15-9/h4-7,16-17H,8H2,1-3H3
InChIKeyLWNQGUXDFPCMRH-UHFFFAOYSA-N
XLogP1.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 15838832) is 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(NCc2ccccn2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is LWNQGUXDFPCMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)17-11-10(12(18)13(11)19)16-8-9-6-4-5-7-15-9/h4-7,16-17H,8H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 259.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15838832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).