3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile

C12H20BrN3O — CID 115347852

IUPAC3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
SMILESCC(C)C(Br)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C12H20BrN3O/c1-10(2)11(13)12(17)16-8-6-15(7-9-16)5-3-4-14/h10-11H,3,5-9H2,1-2H3
InChIKeyDKLKPGKYRURQMX-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.46
Rot. Bonds4

About 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile

3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile (PubChem CID 115347852) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
PubChem CID115347852
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
SMILESCC(C)C(Br)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C12H20BrN3O/c1-10(2)11(13)12(17)16-8-6-15(7-9-16)5-3-4-14/h10-11H,3,5-9H2,1-2H3
InChIKeyDKLKPGKYRURQMX-UHFFFAOYSA-N
XLogP1.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-amino-2-methylheptanoyl)piperazin-1-yl]propanenitrile
CID 115348007
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 43585221
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
CID 107472554
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
CID 115347860
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
CID 115347864
3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
CID 113291583
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
3-[4-[2-(cyclopropylamino)acetyl]piperazin-1-yl]propanenitrile
CID 115348021
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 60949087
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile (CID 115347852) is 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile is CC(C)C(Br)C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile?
The InChIKey is DKLKPGKYRURQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-10(2)11(13)12(17)16-8-6-15(7-9-16)5-3-4-14/h10-11H,3,5-9H2,1-2H3.
What are the key properties of 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile?
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile has a molecular weight of 302.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).