3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine

C25H52N4 — CID 167624224

IUPAC3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine
SMILESCC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2.C12H26N2/c1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h10-11H,7-9H2,1-6H3;7-10H2,1-6H3
InChIKeyMWELOCILAXFQML-UHFFFAOYSA-N
MW408.72 g/mol
LogP4.54
Rot. Bonds

About 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine

3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine (PubChem CID 167624224) has the molecular formula C25H52N4 and a molecular weight of 408.72 g/mol. Its IUPAC name is 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine.

Molecular Properties

Compound Name3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine
PubChem CID167624224
Molecular FormulaC25H52N4
Molecular Weight408.72 g/mol
Exact Mass408.42
IUPAC Name3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine
SMILESCC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2.C12H26N2/c1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h10-11H,7-9H2,1-6H3;7-10H2,1-6H3
InChIKeyMWELOCILAXFQML-UHFFFAOYSA-N
XLogP4.54
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine with MolForge

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Related Compounds

2,5-Ditert-butyl-2,5-diazabicyclo[2.2.2]octane
CID 57758383
2-Tert-butyl-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 57910909
3-Tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 58417039
6-Tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 58417058
(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 59208153
3,6-Ditert-butyl-3,6-diazabicyclo[3.1.1]heptane
CID 59737453
3-Tert-butyl-6-(2,2-dimethylpropyl)-3,6-diazabicyclo[3.1.1]heptane
CID 59783467
6-Tert-butyl-6-aza-3-azanidabicyclo[3.1.1]heptane;2-methylpropane;uranium(2+)
CID 59783480
6-Tert-butyl-3-(2,2-dimethylpropyl)-3,6-diazabicyclo[3.1.1]heptane
CID 59783573
3-Tert-butyl-3-aza-6-azanidabicyclo[3.1.1]heptane;2-methylpropane;uranium(2+)
CID 59783594
6-Tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 72531298
2-Tert-butyl-5-ethyl-2,5-diazabicyclo[2.2.2]octane
CID 89150268

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine?
The IUPAC name of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine (CID 167624224) is 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine.
What is the SMILES notation for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine?
The canonical SMILES for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine is CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine?
The InChIKey is MWELOCILAXFQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C12H26N2/c1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h10-11H,7-9H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine?
3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine has a molecular weight of 408.72 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;1,4-ditert-butylpiperazine is sourced from PubChem (CID 167624224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).