2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone

C13H17ClN2O — CID 82511847

IUPAC2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone
SMILESCc1cc(Cl)ccc1CC(=O)N1CCNCC1
InChIInChI=1S/C13H17ClN2O/c1-10-8-12(14)3-2-11(10)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNEBOGBDXILOEEP-UHFFFAOYSA-N
MW252.74 g/mol
LogP1.62
Rot. Bonds2

About 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone

2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone (PubChem CID 82511847) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone
PubChem CID82511847
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone
SMILESCc1cc(Cl)ccc1CC(=O)N1CCNCC1
InChIInChI=1S/C13H17ClN2O/c1-10-8-12(14)3-2-11(10)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3
InChIKeyNEBOGBDXILOEEP-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-1-piperazin-1-ylethanone
CID 14964763
2-(4-chloro-2-methylphenyl)-1-morpholin-4-ylethanone
CID 67968225
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83931484
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
(4-chloro-2-methylphenyl) piperazine-1-carboxylate
CID 82298956
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623
3-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83931483
4-(5-chloro-2-ethoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933257

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone (CID 82511847) is 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone is Cc1cc(Cl)ccc1CC(=O)N1CCNCC1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone?
The InChIKey is NEBOGBDXILOEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-8-12(14)3-2-11(10)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone?
2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone has a molecular weight of 252.74 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-1-piperazin-1-ylethanone is sourced from PubChem (CID 82511847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).