1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione

C15H28N4O2 — CID 108944495

IUPAC1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
SMILESCCN1CCN(C(=O)CC(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C15H28N4O2/c1-3-16-5-9-18(10-6-16)14(20)13-15(21)19-11-7-17(4-2)8-12-19/h3-13H2,1-2H3
InChIKeyNIEHFPRIWUOHNN-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.30
Rot. Bonds4

About 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione

1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione (PubChem CID 108944495) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
PubChem CID108944495
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
SMILESCCN1CCN(C(=O)CC(=O)N2CCN(CC)CC2)CC1
InChIInChI=1S/C15H28N4O2/c1-3-16-5-9-18(10-6-16)14(20)13-15(21)19-11-7-17(4-2)8-12-19/h3-13H2,1-2H3
InChIKeyNIEHFPRIWUOHNN-UHFFFAOYSA-N
XLogP-0.30
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.30
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

4-[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944496
1-(4-ethylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942692
1-(4-ethylpiperazin-1-yl)-2-(methylamino)ethanone
CID 24706244
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
N,4-diethylpiperazine-1-carboxamide
CID 22309084
2-amino-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 60847921
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507
3-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 64685940
1-(2,3-dihydroindol-1-yl)-3-(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944570
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
2-(cyclohexylamino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108993559

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione (CID 108944495) is 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione is CCN1CCN(C(=O)CC(=O)N2CCN(CC)CC2)CC1.
What is the InChIKey of 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is NIEHFPRIWUOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-3-16-5-9-18(10-6-16)14(20)13-15(21)19-11-7-17(4-2)8-12-19/h3-13H2,1-2H3.
What are the key properties of 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione?
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 296.41 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108944495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).