1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine

C21H42N2O — CID 134515047

IUPAC1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine
SMILESCN1CCN(CCC(C)(C)CCC(C)(C)CC2CCCCO2)CC1
InChIInChI=1S/C21H42N2O/c1-20(2,11-12-23-15-13-22(5)14-16-23)9-10-21(3,4)18-19-8-6-7-17-24-19/h19H,6-18H2,1-5H3
InChIKeyXLRBJDZKHIINAR-UHFFFAOYSA-N
MW338.58 g/mol
LogP4.42
Rot. Bonds8

About 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine

1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine (PubChem CID 134515047) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine
PubChem CID134515047
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine
SMILESCN1CCN(CCC(C)(C)CCC(C)(C)CC2CCCCO2)CC1
InChIInChI=1S/C21H42N2O/c1-20(2,11-12-23-15-13-22(5)14-16-23)9-10-21(3,4)18-19-8-6-7-17-24-19/h19H,6-18H2,1-5H3
InChIKeyXLRBJDZKHIINAR-UHFFFAOYSA-N
XLogP4.42
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine?
The IUPAC name of 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine (CID 134515047) is 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine?
The canonical SMILES for 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine is CN1CCN(CCC(C)(C)CCC(C)(C)CC2CCCCO2)CC1.
What is the InChIKey of 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine?
The InChIKey is XLRBJDZKHIINAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O/c1-20(2,11-12-23-15-13-22(5)14-16-23)9-10-21(3,4)18-19-8-6-7-17-24-19/h19H,6-18H2,1-5H3.
What are the key properties of 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine?
1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine has a molecular weight of 338.58 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,3,6,6-tetramethyl-7-(oxan-2-yl)heptyl]piperazine is sourced from PubChem (CID 134515047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).