3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione

C12H17N3O3 — CID 20754741

IUPAC3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C12H17N3O3/c1-8(16)14-4-6-15(7-5-14)10-9(13(2)3)11(17)12(10)18/h4-7H2,1-3H3
InChIKeyZHRZPCOQAOKUQN-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.98
Rot. Bonds2

About 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione

3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 20754741) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione
PubChem CID20754741
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C12H17N3O3/c1-8(16)14-4-6-15(7-5-14)10-9(13(2)3)11(17)12(10)18/h4-7H2,1-3H3
InChIKeyZHRZPCOQAOKUQN-UHFFFAOYSA-N
XLogP-0.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260453
N-[2-[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]-methylamino]ethyl]acetamide
CID 139045445
Ethyl 4-[2-[butyl(methyl)amino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260473
3-(Dimethylamino)-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 13542480
3-(4-Butylpiperazin-1-yl)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 21423013
3,4-Bis(4-ethyl-1-piperazinyl)-3-cyclobutene-1,2-dione
CID 21423014
3,4-Bis(4-propylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 21423015
3-(4-Ethylpiperazin-1-yl)-4-(4-propylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 21423020
3-(4-Ethyl-1-piperazinyl)-4-(4-methyl-1-piperazinyl)-3-cyclobutene-1,2-dione
CID 21423021
3,4-Bis(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 21423024
Tert-butyl 4-[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 23565414
3-(4-Methylpiperazin-1-yl)-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982006

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione (CID 20754741) is 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione is CC(=O)N1CCN(c2c(N(C)C)c(=O)c2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZHRZPCOQAOKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(16)14-4-6-15(7-5-14)10-9(13(2)3)11(17)12(10)18/h4-7H2,1-3H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione?
3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 251.29 g/mol, XLogP of -0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-4-(dimethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20754741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).