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

C26H40N2O2 — CID 68976850

IUPAC1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
SMILESCCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1
InChIInChI=1S/C26H40N2O2/c1-6-11-27-12-14-28(15-13-27)23-18-29-24(30-23)22-10-8-7-9-21(22)20-16-25(2,3)19-26(4,5)17-20/h7-10,18,20,24H,6,11-17,19H2,1-5H3
InChIKeyGMDCZUPUGNBMDO-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.88
Rot. Bonds5

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

1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine (PubChem CID 68976850) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine.

Molecular Properties

Compound Name1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
PubChem CID68976850
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine
SMILESCCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1
InChIInChI=1S/C26H40N2O2/c1-6-11-27-12-14-28(15-13-27)23-18-29-24(30-23)22-10-8-7-9-21(22)20-16-25(2,3)19-26(4,5)17-20/h7-10,18,20,24H,6,11-17,19H2,1-5H3
InChIKeyGMDCZUPUGNBMDO-UHFFFAOYSA-N
XLogP5.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine?
The IUPAC name of 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine (CID 68976850) is 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine.
What is the SMILES notation for 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine?
The canonical SMILES for 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine is CCCN1CCN(C2=COC(c3ccccc3C3CC(C)(C)CC(C)(C)C3)O2)CC1.
What is the InChIKey of 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine?
The InChIKey is GMDCZUPUGNBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-6-11-27-12-14-28(15-13-27)23-18-29-24(30-23)22-10-8-7-9-21(22)20-16-25(2,3)19-26(4,5)17-20/h7-10,18,20,24H,6,11-17,19H2,1-5H3.
What are the key properties of 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine?
1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine has a molecular weight of 412.62 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine is sourced from PubChem (CID 68976850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).