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

C14H24N2O3 — CID 146179835

IUPAC3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)10-11(13(18)12(10)17)15-6-8-19-9-7-16(4)5/h15H,6-9H2,1-5H3
InChIKeyISMXOGVONJZLJF-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.57
Rot. Bonds7

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

3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146179835) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID146179835
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C14H24N2O3/c1-14(2,3)10-11(13(18)12(10)17)15-6-8-19-9-7-16(4)5/h15H,6-9H2,1-5H3
InChIKeyISMXOGVONJZLJF-UHFFFAOYSA-N
XLogP0.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.57
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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Related Compounds

3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179776
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278544
2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061
3-tert-butyl-4-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 146180039
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167700282
2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376768
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153333307
2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 157264285
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 146180040
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione (CID 146179835) is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is CN(C)CCOCCNc1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is ISMXOGVONJZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)10-11(13(18)12(10)17)15-6-8-19-9-7-16(4)5/h15H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 268.36 g/mol, XLogP of 0.57, 7 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-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).