1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone

C21H22Cl2N2O3 — CID 55660750

IUPAC1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1C
InChIInChI=1S/C21H22Cl2N2O3/c1-14-3-4-15(11-19(14)28-2)12-20(26)24-7-9-25(10-8-24)21(27)17-6-5-16(22)13-18(17)23/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyYLLSZXVMOXWHLB-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone

1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone (PubChem CID 55660750) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
PubChem CID55660750
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1C
InChIInChI=1S/C21H22Cl2N2O3/c1-14-3-4-15(11-19(14)28-2)12-20(26)24-7-9-25(10-8-24)21(27)17-6-5-16(22)13-18(17)23/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyYLLSZXVMOXWHLB-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570061
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 2050573
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone (CID 55660750) is 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone is COc1cc(CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1C.
What is the InChIKey of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
The InChIKey is YLLSZXVMOXWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-14-3-4-15(11-19(14)28-2)12-20(26)24-7-9-25(10-8-24)21(27)17-6-5-16(22)13-18(17)23/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone?
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone has a molecular weight of 421.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 55660750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).