1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione

C21H30N4O3 — CID 108944891

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16-5-4-6-19(17(16)2)23-9-13-25(14-10-23)21(28)15-20(27)24-11-7-22(8-12-24)18(3)26/h4-6H,7-15H2,1-3H3
InChIKeyBTVRHQQCEVYWMZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.03
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione

1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione (PubChem CID 108944891) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
PubChem CID108944891
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
SMILESCC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C21H30N4O3/c1-16-5-4-6-19(17(16)2)23-9-13-25(14-10-23)21(28)15-20(27)24-11-7-22(8-12-24)18(3)26/h4-6H,7-15H2,1-3H3
InChIKeyBTVRHQQCEVYWMZ-UHFFFAOYSA-N
XLogP1.03
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;1-fluoro-2-methylbenzene
CID 144750411
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione (CID 108944891) is 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione is CC(=O)N1CCN(C(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione?
The InChIKey is BTVRHQQCEVYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16-5-4-6-19(17(16)2)23-9-13-25(14-10-23)21(28)15-20(27)24-11-7-22(8-12-24)18(3)26/h4-6H,7-15H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione?
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione has a molecular weight of 386.50 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione is sourced from PubChem (CID 108944891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).