1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine

C25H40N2O2 — CID 11988824

IUPAC1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
SMILESCCCCN1CCN(c2cc3c(cc2C2CC(C)(C)CC(C)(C)C2)OCO3)CC1
InChIInChI=1S/C25H40N2O2/c1-6-7-8-26-9-11-27(12-10-26)21-14-23-22(28-18-29-23)13-20(21)19-15-24(2,3)17-25(4,5)16-19/h13-14,19H,6-12,15-18H2,1-5H3
InChIKeyVFKOMNDJZVQHFH-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.66
Rot. Bonds5

About 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine

1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine (PubChem CID 11988824) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
PubChem CID11988824
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
SMILESCCCCN1CCN(c2cc3c(cc2C2CC(C)(C)CC(C)(C)C2)OCO3)CC1
InChIInChI=1S/C25H40N2O2/c1-6-7-8-26-9-11-27(12-10-26)21-14-23-22(28-18-29-23)13-20(21)19-15-24(2,3)17-25(4,5)16-19/h13-14,19H,6-12,15-18H2,1-5H3
InChIKeyVFKOMNDJZVQHFH-UHFFFAOYSA-N
XLogP5.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine?
The IUPAC name of 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine (CID 11988824) is 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine.
What is the SMILES notation for 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine?
The canonical SMILES for 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine is CCCCN1CCN(c2cc3c(cc2C2CC(C)(C)CC(C)(C)C2)OCO3)CC1.
What is the InChIKey of 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine?
The InChIKey is VFKOMNDJZVQHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-6-7-8-26-9-11-27(12-10-26)21-14-23-22(28-18-29-23)13-20(21)19-15-24(2,3)17-25(4,5)16-19/h13-14,19H,6-12,15-18H2,1-5H3.
What are the key properties of 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine?
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine has a molecular weight of 400.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine is sourced from PubChem (CID 11988824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).