3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile

C13H24N4O — CID 113291583

IUPAC3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
SMILESCCC(N)(CC)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C13H24N4O/c1-3-13(15,4-2)12(18)17-10-8-16(9-11-17)7-5-6-14/h3-5,7-11,15H2,1-2H3
InChIKeyNUXOAVUNBQLNEN-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.56
Rot. Bonds5

About 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile

3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile (PubChem CID 113291583) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
PubChem CID113291583
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
SMILESCCC(N)(CC)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C13H24N4O/c1-3-13(15,4-2)12(18)17-10-8-16(9-11-17)7-5-6-14/h3-5,7-11,15H2,1-2H3
InChIKeyNUXOAVUNBQLNEN-UHFFFAOYSA-N
XLogP0.56
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-ethyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
CID 79810112
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
CID 115347860
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
CID 107472554
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
2-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]acetonitrile
CID 63336804
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
CID 115347852
4-(4-cyanobutyl)-N-ethylpiperazine-1-carboxamide
CID 87013481
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanehydrazide
CID 4740709
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
3-[4-(6-amino-2-methylheptanoyl)piperazin-1-yl]propanenitrile
CID 115348007
2-amino-2-ethyl-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 81103514

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile (CID 113291583) is 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile is CCC(N)(CC)C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile?
The InChIKey is NUXOAVUNBQLNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-13(15,4-2)12(18)17-10-8-16(9-11-17)7-5-6-14/h3-5,7-11,15H2,1-2H3.
What are the key properties of 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile?
3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile has a molecular weight of 252.36 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 113291583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).