2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone

C13H17ClN2O — CID 4741212

IUPAC2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C13H17ClN2O/c1-11-4-2-3-5-12(11)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyKCVPIBOBZYTYNG-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.88
Rot. Bonds2

About 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 4741212) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID4741212
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C13H17ClN2O/c1-11-4-2-3-5-12(11)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyKCVPIBOBZYTYNG-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766349
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone (CID 4741212) is 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone is Cc1ccccc1N1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is KCVPIBOBZYTYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-11-4-2-3-5-12(11)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3.
What are the key properties of 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 252.75 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4741212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).