3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one

C13H26N2O — CID 81427089

IUPAC3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
SMILESCC(CC(=O)N1CCN[C@@H](C)C1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-10(13(3,4)5)8-12(16)15-7-6-14-11(2)9-15/h10-11,14H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyVCQRFMUGVONHRK-DTIOYNMSSA-N
MW226.36 g/mol
LogP1.88
Rot. Bonds2

About 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one

3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 81427089) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
PubChem CID81427089
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
SMILESCC(CC(=O)N1CCN[C@@H](C)C1)C(C)(C)C
InChIInChI=1S/C13H26N2O/c1-10(13(3,4)5)8-12(16)15-7-6-14-11(2)9-15/h10-11,14H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyVCQRFMUGVONHRK-DTIOYNMSSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580841
1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945
4,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580889
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63832597
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
4-methyl-N-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]pentanamide;hydrochloride
CID 119577234
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one (CID 81427089) is 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one is CC(CC(=O)N1CCN[C@@H](C)C1)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one?
The InChIKey is VCQRFMUGVONHRK-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(13(3,4)5)8-12(16)15-7-6-14-11(2)9-15/h10-11,14H,6-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one?
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 226.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 81427089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).