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

C9H15N3O — CID 2345029

IUPAC3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H15N3O/c1-2-11-5-7-12(8-6-11)9(13)3-4-10/h2-3,5-8H2,1H3
InChIKeySQBHEUADFWJAQA-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.06
Rot. Bonds2

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

3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 2345029) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID2345029
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCCN1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C9H15N3O/c1-2-11-5-7-12(8-6-11)9(13)3-4-10/h2-3,5-8H2,1H3
InChIKeySQBHEUADFWJAQA-UHFFFAOYSA-N
XLogP0.06
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Cyanoacetyl)piperidine
CID 84765
1,4-Dipropionylpiperazine
CID 95171
Piperazine, 4-methyl-1-propionyl-
CID 114361
3-(4-Formylpiperazin-1-yl)-3-oxopropanenitrile
CID 2452217
1-(3,4,5-Trimethylpiperazin-1-yl)propan-1-one
CID 107241
1-(2,4,6-Trimethylpiperazin-1-yl)propan-1-one
CID 107242
3-(4-Methylpiperazin-1-yl)-3-oxopropanenitrile
CID 2345031
1-(4-Ethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 4570352
1-(4-Acetylpiperazin-1-yl)propan-1-one
CID 22956481
Piperazine, 1-methyl-4-(1-oxobutyl)-
CID 4063621
3-(4-Isopropylpiperazin-1-yl)-3-oxopropanenitrile
CID 43585403
4-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]butanenitrile
CID 60499069

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (CID 2345029) is 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is CCN1CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is SQBHEUADFWJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-11-5-7-12(8-6-11)9(13)3-4-10/h2-3,5-8H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?
3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 181.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2345029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).