3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one

C18H33N3O2 — CID 172604703

IUPAC3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O2/c1-14(2)17(22)13-19-9-11-20(12-10-19)16-5-7-21(8-6-16)18(23)15(3)4/h14-16H,5-13H2,1-4H3
InChIKeyWLOIIOIDWXXFGL-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.48
Rot. Bonds5

About 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one

3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one (PubChem CID 172604703) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one
PubChem CID172604703
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O2/c1-14(2)17(22)13-19-9-11-20(12-10-19)16-5-7-21(8-6-16)18(23)15(3)4/h14-16H,5-13H2,1-4H3
InChIKeyWLOIIOIDWXXFGL-UHFFFAOYSA-N
XLogP1.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
3,3-dimethyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-2-one
CID 110709718
3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
1-(4-cyclopropylpiperazin-1-yl)-2-sulfanylpropan-1-one
CID 107024691
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
CID 79395365
2-[4-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 61041479
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one (CID 172604703) is 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one is CC(C)C(=O)CN1CCN(C2CCN(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one?
The InChIKey is WLOIIOIDWXXFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-14(2)17(22)13-19-9-11-20(12-10-19)16-5-7-21(8-6-16)18(23)15(3)4/h14-16H,5-13H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one?
3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one has a molecular weight of 323.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 172604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).