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

C13H17ClN2O — CID 123785667

IUPAC1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(C)c2)C(Cl)C1
InChIInChI=1S/C13H17ClN2O/c1-10-4-3-5-12(8-10)16-7-6-15(11(2)17)9-13(16)14/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyHVZILJNEGQWKBU-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.23
Rot. Bonds1

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

1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 123785667) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID123785667
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(C)c2)C(Cl)C1
InChIInChI=1S/C13H17ClN2O/c1-10-4-3-5-12(8-10)16-7-6-15(11(2)17)9-13(16)14/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyHVZILJNEGQWKBU-UHFFFAOYSA-N
XLogP2.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
2-chloro-1-(3-methylphenyl)piperazine;hydrochloride
CID 21073271
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132765532
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 92882193
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108520633

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 123785667) is 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(C)c2)C(Cl)C1.
What is the InChIKey of 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is HVZILJNEGQWKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-4-3-5-12(8-10)16-7-6-15(11(2)17)9-13(16)14/h3-5,8,13H,6-7,9H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone?
1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 252.75 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123785667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).