1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine

C19H40N2O — CID 138467064

IUPAC1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine
SMILESCCCC(C)N1CCN(CCOCCCCC(C)(C)C)CC1
InChIInChI=1S/C19H40N2O/c1-6-9-18(2)21-13-11-20(12-14-21)15-17-22-16-8-7-10-19(3,4)5/h18H,6-17H2,1-5H3
InChIKeyQTILBBAXWLBOLI-UHFFFAOYSA-N
MW312.54 g/mol
LogP4.03
Rot. Bonds10

About 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine

1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine (PubChem CID 138467064) has the molecular formula C19H40N2O and a molecular weight of 312.54 g/mol. Its IUPAC name is 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine
PubChem CID138467064
Molecular FormulaC19H40N2O
Molecular Weight312.54 g/mol
Exact Mass312.31
IUPAC Name1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine
SMILESCCCC(C)N1CCN(CCOCCCCC(C)(C)C)CC1
InChIInChI=1S/C19H40N2O/c1-6-9-18(2)21-13-11-20(12-14-21)15-17-22-16-8-7-10-19(3,4)5/h18H,6-17H2,1-5H3
InChIKeyQTILBBAXWLBOLI-UHFFFAOYSA-N
XLogP4.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine?
The IUPAC name of 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine (CID 138467064) is 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine.
What is the SMILES notation for 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine?
The canonical SMILES for 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine is CCCC(C)N1CCN(CCOCCCCC(C)(C)C)CC1.
What is the InChIKey of 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine?
The InChIKey is QTILBBAXWLBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O/c1-6-9-18(2)21-13-11-20(12-14-21)15-17-22-16-8-7-10-19(3,4)5/h18H,6-17H2,1-5H3.
What are the key properties of 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine?
1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine has a molecular weight of 312.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,5-dimethylhexoxy)ethyl]-4-pentan-2-ylpiperazine is sourced from PubChem (CID 138467064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).