ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

C11H21N3O — CID 144865507

IUPACethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC.CCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H15N3O.C2H6/c1-2-11-5-7-12(8-6-11)9(13)3-4-10;1-2/h2-3,5-8H2,1H3;1-2H3
InChIKeyKAPAEVLUQBUOIB-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.09
Rot. Bonds2

About ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 144865507) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Nameethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID144865507
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Nameethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCC.CCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H15N3O.C2H6/c1-2-11-5-7-12(8-6-11)9(13)3-4-10;1-2/h2-3,5-8H2,1H3;1-2H3
InChIKeyKAPAEVLUQBUOIB-UHFFFAOYSA-N
XLogP1.09
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
CID 130677992
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
1-(4-ethylpiperazin-1-yl)-2-(methylamino)ethanone
CID 24706244
3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 71085223
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
CID 129498331

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (CID 144865507) is ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is CC.CCN1CCN(C(=O)CC#N)CC1.
What is the InChIKey of ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is KAPAEVLUQBUOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.C2H6/c1-2-11-5-7-12(8-6-11)9(13)3-4-10;1-2/h2-3,5-8H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 211.31 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 144865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).