3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione

C15H26N2O2 — CID 139376761

IUPAC3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O2/c1-15(2,3)9-7-8-10-17(6)12-11(16(4)5)13(18)14(12)19/h7-10H2,1-6H3
InChIKeyLGZSBXYROFHJQB-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.00
Rot. Bonds6

About 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376761) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID139376761
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C15H26N2O2/c1-15(2,3)9-7-8-10-17(6)12-11(16(4)5)13(18)14(12)19/h7-10H2,1-6H3
InChIKeyLGZSBXYROFHJQB-UHFFFAOYSA-N
XLogP2.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,4-Bis(diethylamino)cyclobut-3-ene-1,2-dione
CID 394542
3-Tert-butyl-4-(diethylamino)-3-cyclobutene-1,2-dione
CID 1803465
3-Tert-butyl-4-(1-piperidinyl)-3-cyclobutene-1,2-dione
CID 1803468
3-Tert-butyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982011
3-Tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
CID 59832917
3-[Methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 59832990
3-Tert-butyl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 70905980
3-Tert-butyl-4-[methyl(2-methylprop-2-enyl)amino]cyclobut-3-ene-1,2-dione
CID 88275997
3-Tert-butyl-4-[methyl(propyl)amino]cyclobut-3-ene-1,2-dione
CID 88276108
3-Tert-butyl-4-[ethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 89228578
3-(2,2-Dimethylhexylamino)-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 123406563
3-(4,4-Dimethylpentylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 130258080

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 139376761) is 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione is CN(C)c1c(N(C)CCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is LGZSBXYROFHJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-15(2,3)9-7-8-10-17(6)12-11(16(4)5)13(18)14(12)19/h7-10H2,1-6H3.
What are the key properties of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 266.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).