tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate

C24H35ClN2O2 — CID 66713018

IUPACtert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate
SMILESCC1(C)CCC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3
InChIKeyZGQXNVGCEUEJOC-UHFFFAOYSA-N
MW419.01 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 66713018) has the molecular formula C24H35ClN2O2 and a molecular weight of 419.01 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate
PubChem CID66713018
Molecular FormulaC24H35ClN2O2
Molecular Weight419.01 g/mol
Exact Mass418.24
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate
SMILESCC1(C)CCC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3
InChIKeyZGQXNVGCEUEJOC-UHFFFAOYSA-N
XLogP5.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate (CID 66713018) is tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate is CC1(C)CCC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZGQXNVGCEUEJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 419.01 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66713018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).