1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride

C27H41ClN2O2 — CID 68974744

IUPAC1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(C2=COC(c3ccccc3C3=CC(C)(C)CC(C)(C)C3)O2)CC1.Cl
InChIInChI=1S/C27H40N2O2.ClH/c1-6-7-12-28-13-15-29(16-14-28)24-19-30-25(31-24)23-11-9-8-10-22(23)21-17-26(2,3)20-27(4,5)18-21;/h8-11,17,19,25H,6-7,12-16,18,20H2,1-5H3;1H
InChIKeyRIIIBMDNKHAPMW-UHFFFAOYSA-N
MW461.09 g/mol
LogP6.60
Rot. Bonds6

About 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride

1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (PubChem CID 68974744) has the molecular formula C27H41ClN2O2 and a molecular weight of 461.09 g/mol. Its IUPAC name is 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
PubChem CID68974744
Molecular FormulaC27H41ClN2O2
Molecular Weight461.09 g/mol
Exact Mass460.29
IUPAC Name1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(C2=COC(c3ccccc3C3=CC(C)(C)CC(C)(C)C3)O2)CC1.Cl
InChIInChI=1S/C27H40N2O2.ClH/c1-6-7-12-28-13-15-29(16-14-28)24-19-30-25(31-24)23-11-9-8-10-22(23)21-17-26(2,3)20-27(4,5)18-21;/h8-11,17,19,25H,6-7,12-16,18,20H2,1-5H3;1H
InChIKeyRIIIBMDNKHAPMW-UHFFFAOYSA-N
XLogP6.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.09
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (CID 68974744) is 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is CCCCN1CCN(C2=COC(c3ccccc3C3=CC(C)(C)CC(C)(C)C3)O2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The InChIKey is RIIIBMDNKHAPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2.ClH/c1-6-7-12-28-13-15-29(16-14-28)24-19-30-25(31-24)23-11-9-8-10-22(23)21-17-26(2,3)20-27(4,5)18-21;/h8-11,17,19,25H,6-7,12-16,18,20H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride has a molecular weight of 461.09 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 68974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).