1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone

C13H17ClN2O — CID 1081002

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C13H17ClN2O/c1-10-3-4-12(14)9-13(10)16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3
InChIKeyUOVSEBROYHSATK-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.32
Rot. Bonds1

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 1081002) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID1081002
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C13H17ClN2O/c1-10-3-4-12(14)9-13(10)16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3
InChIKeyUOVSEBROYHSATK-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
4-(5-chloro-2-methylphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264276
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone (CID 1081002) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is UOVSEBROYHSATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-3-4-12(14)9-13(10)16-7-5-15(6-8-16)11(2)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 252.75 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1081002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).