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

C9H14N2O2 — CID 139376633

IUPAC3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3
InChIKeyCPTPHESUHQDKDX-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.75
Rot. Bonds4

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

3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 139376633) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID139376633
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCNCCN(C)c1c(C)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3
InChIKeyCPTPHESUHQDKDX-UHFFFAOYSA-N
XLogP-0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium iodide
CID 76311115
Bis([1,2,3]triazolo)[1,5-a:5',1'-k][1,10]phenanthroline
CID 90665612
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium
CID 76311116
3-(Dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 20712502
3-Methyl-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 20712511
3-Methyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 22952987
3-(Ethylamino)-4-methylcyclobut-3-ene-1,2-dione
CID 23564119
3-Tert-butyl-4-piperazin-1-ylcyclobut-3-ene-1,2-dione
CID 57590478
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-tert-butylcyclobut-3-ene-1,2-dione
CID 57981969
3-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-4-methylcyclobut-3-ene-1,2-dione
CID 57982012
3-Methyl-4-[2-methylpropyl(tritio)amino]cyclobut-3-ene-1,2-dione
CID 57982014

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 139376633) is 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione is CNCCN(C)c1c(C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is CPTPHESUHQDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3.
What are the key properties of 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).