1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride

C20H23Cl5N2 — CID 6447951

IUPAC1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CN2CCN(C/C=C/c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl3N2.2ClH/c21-18-6-3-16(4-7-18)15-25-12-10-24(11-13-25)9-1-2-17-5-8-19(22)14-20(17)23;;/h1-8,14H,9-13,15H2;2*1H/b2-1+;;
InChIKeyDFBJAZYPHXQXDE-SEPHDYHBSA-N
MW468.68 g/mol
LogP6.32
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride

1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 6447951) has the molecular formula C20H23Cl5N2 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID6447951
Molecular FormulaC20H23Cl5N2
Molecular Weight468.68 g/mol
Exact Mass466.03
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1ccc(CN2CCN(C/C=C/c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl3N2.2ClH/c21-18-6-3-16(4-7-18)15-25-12-10-24(11-13-25)9-1-2-17-5-8-19(22)14-20(17)23;;/h1-8,14H,9-13,15H2;2*1H/b2-1+;;
InChIKeyDFBJAZYPHXQXDE-SEPHDYHBSA-N
XLogP6.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Chlorcyclizine
CID 2710
Meclizine
CID 4034
Chlorcyclizine Hydrochloride
CID 62413
Norchlorcyclizine
CID 9340
Meclozine Dihydrochloride
CID 64713
Meclizine Monohydrochloride
CID 92303
Clocinizine
CID 5375618
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride (CID 6447951) is 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride is Cl.Cl.Clc1ccc(CN2CCN(C/C=C/c3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is DFBJAZYPHXQXDE-SEPHDYHBSA-N. The full InChI is InChI=1S/C20H21Cl3N2.2ClH/c21-18-6-3-16(4-7-18)15-25-12-10-24(11-13-25)9-1-2-17-5-8-19(22)14-20(17)23;;/h1-8,14H,9-13,15H2;2*1H/b2-1+;;.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 468.68 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[(E)-3-(2,4-dichlorophenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 6447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).