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

C17H30N2O3 — CID 153438729

IUPAC3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O3/c1-7-19(8-2)10-12-22-11-9-18(6)14-13(17(3,4)5)15(20)16(14)21/h7-12H2,1-6H3
InChIKeyWYOJIJJUDXQFHW-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.37
Rot. Bonds9

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

3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 153438729) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID153438729
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O3/c1-7-19(8-2)10-12-22-11-9-18(6)14-13(17(3,4)5)15(20)16(14)21/h7-12H2,1-6H3
InChIKeyWYOJIJJUDXQFHW-UHFFFAOYSA-N
XLogP1.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.37
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'}

Analyze 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
CID 153333421
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 161258878
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633
3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 155278404
2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 167554322
3-tert-butyl-4-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 153438709
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
CID 156727829
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-(dipropylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 167548300
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-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione (CID 153438729) is 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is CCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is WYOJIJJUDXQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-7-19(8-2)10-12-22-11-9-18(6)14-13(17(3,4)5)15(20)16(14)21/h7-12H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 310.44 g/mol, XLogP of 1.37, 9 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-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 153438729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).