(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one

C16H24N2O — CID 124591145

IUPAC(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
SMILESCc1ccccc1[C@H](C)CC(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C16H24N2O/c1-12-6-4-5-7-15(12)13(2)10-16(19)18-9-8-17-14(3)11-18/h4-7,13-14,17H,8-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyGLHSCETXAFEUGS-KGLIPLIRSA-N
MW260.38 g/mol
LogP2.31
Rot. Bonds3

About (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one

(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 124591145) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
PubChem CID124591145
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
SMILESCc1ccccc1[C@H](C)CC(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C16H24N2O/c1-12-6-4-5-7-15(12)13(2)10-16(19)18-9-8-17-14(3)11-18/h4-7,13-14,17H,8-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyGLHSCETXAFEUGS-KGLIPLIRSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
1-(3-methylpiperazin-1-yl)-3-pyridin-4-ylbutan-1-one
CID 122147864
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579471
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-(3-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119576666
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one (CID 124591145) is (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one is Cc1ccccc1[C@H](C)CC(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one?
The InChIKey is GLHSCETXAFEUGS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-6-4-5-7-15(12)13(2)10-16(19)18-9-8-17-14(3)11-18/h4-7,13-14,17H,8-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one?
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 124591145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).