bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate

C41H62N2O4 — CID 20512143

IUPACbis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1
InChIInChI=1S/C41H62N2O4/c1-11-37(7)27-33(29(5)39(9,13-3)42-37)46-35(44)41(25-31-21-17-15-18-22-31,26-32-23-19-16-20-24-32)36(45)47-34-28-38(8,12-2)43-40(10,14-4)30(34)6/h15-24,29-30,33-34,42-43H,11-14,25-28H2,1-10H3
InChIKeyVELCJMJOYWRLSL-UHFFFAOYSA-N
MW646.96 g/mol
LogP8.22
Rot. Bonds12

About bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate

bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate (PubChem CID 20512143) has the molecular formula C41H62N2O4 and a molecular weight of 646.96 g/mol. Its IUPAC name is bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate.

Molecular Properties

Compound Namebis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate
PubChem CID20512143
Molecular FormulaC41H62N2O4
Molecular Weight646.96 g/mol
Exact Mass646.47
IUPAC Namebis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate
SMILESCCC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1
InChIInChI=1S/C41H62N2O4/c1-11-37(7)27-33(29(5)39(9,13-3)42-37)46-35(44)41(25-31-21-17-15-18-22-31,26-32-23-19-16-20-24-32)36(45)47-34-28-38(8,12-2)43-40(10,14-4)30(34)6/h15-24,29-30,33-34,42-43H,11-14,25-28H2,1-10H3
InChIKeyVELCJMJOYWRLSL-UHFFFAOYSA-N
XLogP8.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate?
The IUPAC name of bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate (CID 20512143) is bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate.
What is the SMILES notation for bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate?
The canonical SMILES for bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate is CCC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1.
What is the InChIKey of bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate?
The InChIKey is VELCJMJOYWRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2O4/c1-11-37(7)27-33(29(5)39(9,13-3)42-37)46-35(44)41(25-31-21-17-15-18-22-31,26-32-23-19-16-20-24-32)36(45)47-34-28-38(8,12-2)43-40(10,14-4)30(34)6/h15-24,29-30,33-34,42-43H,11-14,25-28H2,1-10H3.
What are the key properties of bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate?
bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate has a molecular weight of 646.96 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,2-dibenzylpropanedioate is sourced from PubChem (CID 20512143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).