2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone

C13H17ClN2O — CID 81428539

IUPAC2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyVTTPEZQPSQRZBW-SNVBAGLBSA-N
MW252.74 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 81428539) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID81428539
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C13H17ClN2O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3/t10-/m1/s1
InChIKeyVTTPEZQPSQRZBW-SNVBAGLBSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124697594
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 81428539) is 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is VTTPEZQPSQRZBW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-9-16(7-6-15-10)13(17)8-11-2-4-12(14)5-3-11/h2-5,10,15H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 252.74 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 81428539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).