2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride

C21H27Cl3N2O3 — CID 134123095

IUPAC2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride
SMILESCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C21H25ClN2O3.2ClH/c1-23-10-12-24(13-11-23)14-15-27-20(25)21(26,17-6-3-2-4-7-17)18-8-5-9-19(22)16-18;;/h2-9,16,26H,10-15H2,1H3;2*1H
InChIKeyFMCOSPYMUXKDLJ-UHFFFAOYSA-N
MW461.82 g/mol
LogP3.21
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride

2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride (PubChem CID 134123095) has the molecular formula C21H27Cl3N2O3 and a molecular weight of 461.82 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride
PubChem CID134123095
Molecular FormulaC21H27Cl3N2O3
Molecular Weight461.82 g/mol
Exact Mass460.11
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride
SMILESCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C21H25ClN2O3.2ClH/c1-23-10-12-24(13-11-23)14-15-27-20(25)21(26,17-6-3-2-4-7-17)18-8-5-9-19(22)16-18;;/h2-9,16,26H,10-15H2,1H3;2*1H
InChIKeyFMCOSPYMUXKDLJ-UHFFFAOYSA-N
XLogP3.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617
3-(4-methylpiperazin-1-yl)propyl 2-hydroxy-2-(2-methylphenyl)-2-phenylacetate
CID 134094564
2-(1,3-dioxo-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl)ethyl 2-hydroxy-2,2-diphenylacetate
CID 9499124
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl 2-hydroxy-2,2-diphenylacetate
CID 12853577
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63101220

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride (CID 134123095) is 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride is CN1CCN(CCOC(=O)C(O)(c2ccccc2)c2cccc(Cl)c2)CC1.Cl.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride?
The InChIKey is FMCOSPYMUXKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3.2ClH/c1-23-10-12-24(13-11-23)14-15-27-20(25)21(26,17-6-3-2-4-7-17)18-8-5-9-19(22)16-18;;/h2-9,16,26H,10-15H2,1H3;2*1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride?
2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride has a molecular weight of 461.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 2-(3-chlorophenyl)-2-hydroxy-2-phenylacetate;dihydrochloride is sourced from PubChem (CID 134123095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).