3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

C11H22N2O2 — CID 103021646

IUPAC3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESCOC(C)(C)CC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C11H22N2O2/c1-9-8-12-5-6-13(9)10(14)7-11(2,3)15-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyYCMUQRQQVWXDOR-VIFPVBQESA-N
MW214.31 g/mol
LogP0.62
Rot. Bonds3

About 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one

3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 103021646) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID103021646
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
SMILESCOC(C)(C)CC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C11H22N2O2/c1-9-8-12-5-6-13(9)10(14)7-11(2,3)15-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyYCMUQRQQVWXDOR-VIFPVBQESA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471832
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
2-(2-methoxyethoxy)-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 103866742
3-(dimethylamino)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82755732
[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597799
3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939
3-methoxy-3-methyl-1-(2-piperidin-3-ylpyrrolidin-1-yl)butan-1-one
CID 103019654
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
4-cyclobutyl-1-(2-methylpiperazin-1-yl)butan-1-one
CID 115273063
1-[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 82705535
1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one (CID 103021646) is 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is COC(C)(C)CC(=O)N1CCNC[C@@H]1C.
What is the InChIKey of 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is YCMUQRQQVWXDOR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9-8-12-5-6-13(9)10(14)7-11(2,3)15-4/h9,12H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one?
3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 214.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 103021646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).