2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C13H17ClN2O — CID 4741226

IUPAC2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C13H17ClN2O/c1-11-3-2-4-12(9-11)15-5-7-16(8-6-15)13(17)10-14/h2-4,9H,5-8,10H2,1H3
InChIKeyLWXVGFPRFDLRJT-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.88
Rot. Bonds2

About 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 4741226) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID4741226
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C13H17ClN2O/c1-11-3-2-4-12(9-11)15-5-7-16(8-6-15)13(17)10-14/h2-4,9H,5-8,10H2,1H3
InChIKeyLWXVGFPRFDLRJT-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'}

Analyze 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
2-(3-methylbutylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004007
2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 4741226) is 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CCl)CC2)c1.
What is the InChIKey of 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is LWXVGFPRFDLRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-11-3-2-4-12(9-11)15-5-7-16(8-6-15)13(17)10-14/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3-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-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4741226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).