2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone

C13H17ClN2O2 — CID 81426221

IUPAC2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O2/c1-10-8-16(7-6-15-10)13(17)9-18-12-4-2-11(14)3-5-12/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyWBQCLHCWZXZFBC-JTQLQIEISA-N
MW268.74 g/mol
LogP1.54
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone (PubChem CID 81426221) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
PubChem CID81426221
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O2/c1-10-8-16(7-6-15-10)13(17)9-18-12-4-2-11(14)3-5-12/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyWBQCLHCWZXZFBC-JTQLQIEISA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576796
2-(4-benzoylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578085
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 119580291
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246426
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone (CID 81426221) is 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCN1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is WBQCLHCWZXZFBC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10-8-16(7-6-15-10)13(17)9-18-12-4-2-11(14)3-5-12/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 268.74 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 81426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).