3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one

C13H26N2O — CID 177118848

IUPAC3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(C(C)C)[C@@H](C)C1
InChIInChI=1S/C13H26N2O/c1-10(2)13(16)9-14-6-7-15(11(3)4)12(5)8-14/h10-12H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyJQTQBWUGPYFNQA-LBPRGKRZSA-N
MW226.36 g/mol
LogP1.63
Rot. Bonds4

About 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one

3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one (PubChem CID 177118848) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one
PubChem CID177118848
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(C(C)C)[C@@H](C)C1
InChIInChI=1S/C13H26N2O/c1-10(2)13(16)9-14-6-7-15(11(3)4)12(5)8-14/h10-12H,6-9H2,1-5H3/t12-/m0/s1
InChIKeyJQTQBWUGPYFNQA-LBPRGKRZSA-N
XLogP1.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
CID 79395094
N-[4-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetamide
CID 50968007
3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
1-(2-ethylmorpholin-4-yl)-3-methylbutan-2-one
CID 79396089
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
4-methyl-1-[4-(3-methyl-2-oxobutyl)piperazin-1-yl]pentan-1-one
CID 118137210
4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 177119210
(2R)-2-methyl-4-methylsulfonyl-1-propan-2-ylpiperazine
CID 118670818
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
CID 79395365
3-methyl-1-(1,3-oxazolidin-3-yl)butan-2-one
CID 167327792
3-methyl-1-[4-[1-(2-methylpropanoyl)piperidin-4-yl]piperazin-1-yl]butan-2-one
CID 172604703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one (CID 177118848) is 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one is CC(C)C(=O)CN1CCN(C(C)C)[C@@H](C)C1.
What is the InChIKey of 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one?
The InChIKey is JQTQBWUGPYFNQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)13(16)9-14-6-7-15(11(3)4)12(5)8-14/h10-12H,6-9H2,1-5H3/t12-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one?
3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one has a molecular weight of 226.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]butan-2-one is sourced from PubChem (CID 177118848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).