3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione

C16H28N2O3 — CID 146180632

IUPAC3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17-13-12(16(3,4)5)14(19)15(13)20/h17H,6-11H2,1-5H3
InChIKeyOJTKSOYXZDKSDL-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.35
Rot. Bonds9

About 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione

3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146180632) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID146180632
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17-13-12(16(3,4)5)14(19)15(13)20/h17H,6-11H2,1-5H3
InChIKeyOJTKSOYXZDKSDL-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (CID 146180632) is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is CCN(CC)CCOCCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is OJTKSOYXZDKSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-18(7-2)9-11-21-10-8-17-13-12(16(3,4)5)14(19)15(13)20/h17H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 296.41 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146180632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).