1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone

C20H20Br3ClN2O2 — CID 22264828

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
SMILESCc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br
InChIInChI=1S/C20H20Br3ClN2O2/c1-13-16(21)10-17(22)20(19(13)23)28-12-18(27)26-8-6-25(7-9-26)11-14-2-4-15(24)5-3-14/h2-5,10H,6-9,11-12H2,1H3
InChIKeyPICYUKPPABVMJH-UHFFFAOYSA-N
MW595.56 g/mol
LogP5.66
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone (PubChem CID 22264828) has the molecular formula C20H20Br3ClN2O2 and a molecular weight of 595.56 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
PubChem CID22264828
Molecular FormulaC20H20Br3ClN2O2
Molecular Weight595.56 g/mol
Exact Mass591.88
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
SMILESCc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br
InChIInChI=1S/C20H20Br3ClN2O2/c1-13-16(21)10-17(22)20(19(13)23)28-12-18(27)26-8-6-25(7-9-26)11-14-2-4-15(24)5-3-14/h2-5,10H,6-9,11-12H2,1H3
InChIKeyPICYUKPPABVMJH-UHFFFAOYSA-N
XLogP5.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22263727
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
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
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone (CID 22264828) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone is Cc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone?
The InChIKey is PICYUKPPABVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br3ClN2O2/c1-13-16(21)10-17(22)20(19(13)23)28-12-18(27)26-8-6-25(7-9-26)11-14-2-4-15(24)5-3-14/h2-5,10H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone has a molecular weight of 595.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone is sourced from PubChem (CID 22264828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).