1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride

C19H29Cl3N2 — CID 90404543

IUPAC1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride
SMILESCC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1.Cl.Cl
InChIInChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H
InChIKeyKISZDCHFJKYNFW-UHFFFAOYSA-N
MW391.81 g/mol
LogP5.05
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride

1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride (PubChem CID 90404543) has the molecular formula C19H29Cl3N2 and a molecular weight of 391.81 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride
PubChem CID90404543
Molecular FormulaC19H29Cl3N2
Molecular Weight391.81 g/mol
Exact Mass390.14
IUPAC Name1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride
SMILESCC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1.Cl.Cl
InChIInChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H
InChIKeyKISZDCHFJKYNFW-UHFFFAOYSA-N
XLogP5.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.81
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride (CID 90404543) is 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride is CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1.Cl.Cl.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride?
The InChIKey is KISZDCHFJKYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H.
What are the key properties of 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride?
1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride has a molecular weight of 391.81 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 90404543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).