3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione

C12H22N4O2 — CID 90665612

IUPAC3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C12H22N4O2/c1-15(2)7-5-13-9-10(12(18)11(9)17)14-6-8-16(3)4/h13-14H,5-8H2,1-4H3
InChIKeyIOTHGWFPPXDJTR-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.77
Rot. Bonds8

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

3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 90665612) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID90665612
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C12H22N4O2/c1-15(2)7-5-13-9-10(12(18)11(9)17)14-6-8-16(3)4/h13-14H,5-8H2,1-4H3
InChIKeyIOTHGWFPPXDJTR-UHFFFAOYSA-N
XLogP-0.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-(propylamino)cyclobut-3-ene-1,2-dione
CID 2826639
3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
3-(Butylamino)-4-[3-(dibutylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 76311114
3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
3-[[2-[3-[3-[[3,4-Dioxo-2-[3-(trimethylazaniumyl)propylamino]cyclobuten-1-yl]amino]propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-trimethylazanium diiodide
CID 76321988
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
6,19-Dimethyl-2,6,10,15,19,23-hexazatricyclo[22.2.0.011,14]hexacosa-1(24),11(14)-diene-12,13,25,26-tetrone
CID 46840837
3-[3-(Dimethylamino)propylamino]-4-[3-[[2-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 76318300
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3-Amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 155054644

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione (CID 90665612) is 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione is CN(C)CCNc1c(NCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is IOTHGWFPPXDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-15(2)7-5-13-9-10(12(18)11(9)17)14-6-8-16(3)4/h13-14H,5-8H2,1-4H3.
What are the key properties of 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 254.33 g/mol, XLogP of -0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90665612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).