(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate

C44H76N2O3 — CID 143485730

IUPAC(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate
SMILESCCCCC(Cc1cc(C)cc(C(C)(C)C)c1)(C(=O)CC1CC(C)(CC)NC(C)(CC)C1C)C(=O)OC1CC(C)(CC)NC(C)(CC)C1C
InChIInChI=1S/C44H76N2O3/c1-16-21-22-44(27-33-23-30(6)24-35(25-33)39(9,10)11,37(47)26-34-28-40(12,17-2)45-42(14,19-4)31(34)7)38(48)49-36-29-41(13,18-3)46-43(15,20-5)32(36)8/h23-25,31-32,34,36,45-46H,16-22,26-29H2,1-15H3
InChIKeyBSCOCEUTTLORHO-UHFFFAOYSA-N
MW681.10 g/mol
LogP10.43
Rot. Bonds14

About (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate

(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate (PubChem CID 143485730) has the molecular formula C44H76N2O3 and a molecular weight of 681.10 g/mol. Its IUPAC name is (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate.

Molecular Properties

Compound Name(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate
PubChem CID143485730
Molecular FormulaC44H76N2O3
Molecular Weight681.10 g/mol
Exact Mass680.59
IUPAC Name(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate
SMILESCCCCC(Cc1cc(C)cc(C(C)(C)C)c1)(C(=O)CC1CC(C)(CC)NC(C)(CC)C1C)C(=O)OC1CC(C)(CC)NC(C)(CC)C1C
InChIInChI=1S/C44H76N2O3/c1-16-21-22-44(27-33-23-30(6)24-35(25-33)39(9,10)11,37(47)26-34-28-40(12,17-2)45-42(14,19-4)31(34)7)38(48)49-36-29-41(13,18-3)46-43(15,20-5)32(36)8/h23-25,31-32,34,36,45-46H,16-22,26-29H2,1-15H3
InChIKeyBSCOCEUTTLORHO-UHFFFAOYSA-N
XLogP10.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate?
The IUPAC name of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate (CID 143485730) is (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate.
What is the SMILES notation for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate?
The canonical SMILES for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate is CCCCC(Cc1cc(C)cc(C(C)(C)C)c1)(C(=O)CC1CC(C)(CC)NC(C)(CC)C1C)C(=O)OC1CC(C)(CC)NC(C)(CC)C1C.
What is the InChIKey of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate?
The InChIKey is BSCOCEUTTLORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O3/c1-16-21-22-44(27-33-23-30(6)24-35(25-33)39(9,10)11,37(47)26-34-28-40(12,17-2)45-42(14,19-4)31(34)7)38(48)49-36-29-41(13,18-3)46-43(15,20-5)32(36)8/h23-25,31-32,34,36,45-46H,16-22,26-29H2,1-15H3.
What are the key properties of (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate?
(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate has a molecular weight of 681.10 g/mol, XLogP of 10.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2-[(3-tert-butyl-5-methylphenyl)methyl]-2-[2-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)acetyl]hexanoate is sourced from PubChem (CID 143485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).