[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate

C13H24N2O3 — CID 163778051

IUPAC[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-11(2)4-5-14-6-8-15(9-7-14)13(17)10-18-12(3)16/h11H,4-10H2,1-3H3
InChIKeyMMERXTHDEBIKKT-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.74
Rot. Bonds5

About [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 163778051) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID163778051
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-11(2)4-5-14-6-8-15(9-7-14)13(17)10-18-12(3)16/h11H,4-10H2,1-3H3
InChIKeyMMERXTHDEBIKKT-UHFFFAOYSA-N
XLogP0.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
[2-[4-[2-(4-methylpentanoyloxy)acetyl]piperazin-1-yl]-2-oxoethyl] 4-methylpentanoate
CID 55311881
2-(1-aminocyclobutyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 79854884
3-(aminomethyl)-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 81087569
2-amino-2-methyl-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 61265445
2-methoxy-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 112686300
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
3-(ethylamino)-1-[4-(3-methylbutyl)piperazin-1-yl]butan-1-one
CID 55121642

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate (CID 163778051) is [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(CCC(C)C)CC1.
What is the InChIKey of [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is MMERXTHDEBIKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-11(2)4-5-14-6-8-15(9-7-14)13(17)10-18-12(3)16/h11H,4-10H2,1-3H3.
What are the key properties of [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 256.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 163778051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).