3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione

C15H26N2O3 — CID 146179842

IUPAC3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O3/c1-15(2,3)11-12(14(19)13(11)18)17(6)8-10-20-9-7-16(4)5/h7-10H2,1-6H3
InChIKeyXCXUFFABCNRUQZ-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.59
Rot. Bonds7

About 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione

3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146179842) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID146179842
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O3/c1-15(2,3)11-12(14(19)13(11)18)17(6)8-10-20-9-7-16(4)5/h7-10H2,1-6H3
InChIKeyXCXUFFABCNRUQZ-UHFFFAOYSA-N
XLogP0.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.59
H-Bond Donors ≤ 50
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-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (CID 146179842) is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is CN(C)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XCXUFFABCNRUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-15(2,3)11-12(14(19)13(11)18)17(6)8-10-20-9-7-16(4)5/h7-10H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 282.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).