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

C27H43ClN2O2 — CID 69293805

IUPAC1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1.Cl
InChIInChI=1S/C27H42N2O2.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;/h8-11,19,21,25H,6-7,12-18,20H2,1-5H3;1H
InChIKeyIKRBBLXFEJYQOL-UHFFFAOYSA-N
MW463.11 g/mol
LogP6.69
Rot. Bonds6

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

1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (PubChem CID 69293805) has the molecular formula C27H43ClN2O2 and a molecular weight of 463.11 g/mol. Its IUPAC name is 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
PubChem CID69293805
Molecular FormulaC27H43ClN2O2
Molecular Weight463.11 g/mol
Exact Mass462.30
IUPAC Name1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1.Cl
InChIInChI=1S/C27H42N2O2.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;/h8-11,19,21,25H,6-7,12-18,20H2,1-5H3;1H
InChIKeyIKRBBLXFEJYQOL-UHFFFAOYSA-N
XLogP6.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.11
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride with MolForge

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Related Compounds

1-Butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68974744
1-Butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68974745
1-Propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68975816
1-Propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68975817
1-(Cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68976412
1-(Cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68976413
1-Propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68976849
1-Propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68976850
1-[2-[2-(3,3,5,5-Tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68977576
1-(Cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
CID 68977784
1-(Cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 68977785
1-Butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
CID 69293806

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (CID 69293805) is 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is CCCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
The InChIKey is IKRBBLXFEJYQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2.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;/h8-11,19,21,25H,6-7,12-18,20H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?
1-butyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride has a molecular weight of 463.11 g/mol, XLogP of 6.69, 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-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 69293805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).