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

C17H30N2O2 — CID 146180046

IUPAC3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-10-19(8-2)12-9-11-18(6)14-13(17(3,4)5)15(20)16(14)21/h7-12H2,1-6H3
InChIKeyJSTYQWSFUJIDGX-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.14
Rot. Bonds8

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

3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 146180046) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID146180046
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCCN(CC)CCCN(C)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C17H30N2O2/c1-7-10-19(8-2)12-9-11-18(6)14-13(17(3,4)5)15(20)16(14)21/h7-12H2,1-6H3
InChIKeyJSTYQWSFUJIDGX-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
CID 153438729
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
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 167267503
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655
3-[2-(2-aminoethoxy)ethylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;3-[2-(2-aminoethoxy)ethyl-methylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-(dipropylamino)butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167568705
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
CID 156727871
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione (CID 146180046) is 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione is CCCN(CC)CCCN(C)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is JSTYQWSFUJIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-7-10-19(8-2)12-9-11-18(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-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 294.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146180046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).