1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine

C13H26N2O2 — CID 138743089

IUPAC1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine
SMILESCC(C)(C)N1CCN(C2COCCOC2)CC1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)15-6-4-14(5-7-15)12-10-16-8-9-17-11-12/h12H,4-11H2,1-3H3
InChIKeyDNQPJSKAWMHRTG-UHFFFAOYSA-N
MW242.36 g/mol
LogP0.82
Rot. Bonds1

About 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine

1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine (PubChem CID 138743089) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine
PubChem CID138743089
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine
SMILESCC(C)(C)N1CCN(C2COCCOC2)CC1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)15-6-4-14(5-7-15)12-10-16-8-9-17-11-12/h12H,4-11H2,1-3H3
InChIKeyDNQPJSKAWMHRTG-UHFFFAOYSA-N
XLogP0.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine?
The IUPAC name of 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine (CID 138743089) is 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine is CC(C)(C)N1CCN(C2COCCOC2)CC1.
What is the InChIKey of 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine?
The InChIKey is DNQPJSKAWMHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)15-6-4-14(5-7-15)12-10-16-8-9-17-11-12/h12H,4-11H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine?
1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine has a molecular weight of 242.36 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1,4-dioxepan-6-yl)piperazine is sourced from PubChem (CID 138743089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).