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

C20H23ClN2O — CID 134796599

IUPAC1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O/c1-15-7-8-17(13-20(15)21)19-6-4-3-5-18(19)14-22-9-11-23(12-10-22)16(2)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyYWECIPJRMIAZGF-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.98
Rot. Bonds3

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

1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 134796599) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID134796599
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O/c1-15-7-8-17(13-20(15)21)19-6-4-3-5-18(19)14-22-9-11-23(12-10-22)16(2)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyYWECIPJRMIAZGF-UHFFFAOYSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

F16357
CID 19323337
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2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095911
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CID 2970236
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CID 44424064
(S)-4-(2-chlorophenethyl)-1-(6-((diethylamino)-methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44424065
1-(4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-piperazin-1-yl)hexan-1-one
CID 44560217
2-(3-chlorophenyl)-N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 134796599) is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is YWECIPJRMIAZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-15-7-8-17(13-20(15)21)19-6-4-3-5-18(19)14-22-9-11-23(12-10-22)16(2)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 342.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134796599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).