1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

C20H21Cl3N2O — CID 90872728

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H21Cl3N2O/c1-14-2-5-17(22)13-19(14)24-8-10-25(11-9-24)20(26)7-4-15-3-6-16(21)12-18(15)23/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyHCNAIMNWEGFUMM-UHFFFAOYSA-N
MW411.76 g/mol
LogP5.24
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 90872728) has the molecular formula C20H21Cl3N2O and a molecular weight of 411.76 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID90872728
Molecular FormulaC20H21Cl3N2O
Molecular Weight411.76 g/mol
Exact Mass410.07
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H21Cl3N2O/c1-14-2-5-17(22)13-19(14)24-8-10-25(11-9-24)20(26)7-4-15-3-6-16(21)12-18(15)23/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyHCNAIMNWEGFUMM-UHFFFAOYSA-N
XLogP5.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 90872728) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is HCNAIMNWEGFUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O/c1-14-2-5-17(22)13-19(14)24-8-10-25(11-9-24)20(26)7-4-15-3-6-16(21)12-18(15)23/h2-3,5-6,12-13H,4,7-11H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 411.76 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 90872728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).