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

C21H25ClN2O2 — CID 134795867

IUPAC1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-16-7-8-17(13-20(16)22)19-6-4-3-5-18(19)14-23-9-11-24(12-10-23)21(25)15-26-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIIILQEUIPOUDCU-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.61
Rot. Bonds5

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

1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 134795867) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
PubChem CID134795867
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccccc2-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-16-7-8-17(13-20(16)22)19-6-4-3-5-18(19)14-23-9-11-24(12-10-23)21(25)15-26-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyIIILQEUIPOUDCU-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-2-methoxyethanone?
The IUPAC name of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone (CID 134795867) is 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is IIILQEUIPOUDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-16-7-8-17(13-20(16)22)19-6-4-3-5-18(19)14-23-9-11-24(12-10-23)21(25)15-26-2/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 372.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 134795867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).