2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

C20H21BrCl2N2O2 — CID 22263907

IUPAC2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21BrCl2N2O2/c1-14-10-16(21)11-18(23)20(14)27-13-19(26)25-8-6-24(7-9-25)12-15-2-4-17(22)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyHRBTZUNJZIAEDG-UHFFFAOYSA-N
MW472.21 g/mol
LogP4.79
Rot. Bonds5

About 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 22263907) has the molecular formula C20H21BrCl2N2O2 and a molecular weight of 472.21 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID22263907
Molecular FormulaC20H21BrCl2N2O2
Molecular Weight472.21 g/mol
Exact Mass470.02
IUPAC Name2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21BrCl2N2O2/c1-14-10-16(21)11-18(23)20(14)27-13-19(26)25-8-6-24(7-9-25)12-15-2-4-17(22)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyHRBTZUNJZIAEDG-UHFFFAOYSA-N
XLogP4.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.21
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
CID 22264828
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22263727
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264275
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 22263907) is 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is HRBTZUNJZIAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrCl2N2O2/c1-14-10-16(21)11-18(23)20(14)27-13-19(26)25-8-6-24(7-9-25)12-15-2-4-17(22)5-3-15/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 472.21 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 22263907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).