bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate

C44H66N2O6 — CID 91158379

IUPACbis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
SMILESCCC1(C)CC(OC(=O)C=CC(=O)OC2CC(C)(CC)N(OCCc3ccccc3)C(C)(CC)C2C)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C44H66N2O6/c1-11-41(7)31-37(33(5)43(9,13-3)45(41)49-29-27-35-21-17-15-18-22-35)51-39(47)25-26-40(48)52-38-32-42(8,12-2)46(44(10,14-4)34(38)6)50-30-28-36-23-19-16-20-24-36/h15-26,33-34,37-38H,11-14,27-32H2,1-10H3
InChIKeyXDVRCDFQKJJMCI-UHFFFAOYSA-N
MW719.02 g/mol
LogP9.07
Rot. Bonds16

About bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate

bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate (PubChem CID 91158379) has the molecular formula C44H66N2O6 and a molecular weight of 719.02 g/mol. Its IUPAC name is bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate.

Molecular Properties

Compound Namebis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
PubChem CID91158379
Molecular FormulaC44H66N2O6
Molecular Weight719.02 g/mol
Exact Mass718.49
IUPAC Namebis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
SMILESCCC1(C)CC(OC(=O)C=CC(=O)OC2CC(C)(CC)N(OCCc3ccccc3)C(C)(CC)C2C)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C44H66N2O6/c1-11-41(7)31-37(33(5)43(9,13-3)45(41)49-29-27-35-21-17-15-18-22-35)51-39(47)25-26-40(48)52-38-32-42(8,12-2)46(44(10,14-4)34(38)6)50-30-28-36-23-19-16-20-24-36/h15-26,33-34,37-38H,11-14,27-32H2,1-10H3
InChIKeyXDVRCDFQKJJMCI-UHFFFAOYSA-N
XLogP9.07
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.02
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate?
The IUPAC name of bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate (CID 91158379) is bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate.
What is the SMILES notation for bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate?
The canonical SMILES for bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate is CCC1(C)CC(OC(=O)C=CC(=O)OC2CC(C)(CC)N(OCCc3ccccc3)C(C)(CC)C2C)C(C)C(C)(CC)N1OCCc1ccccc1.
What is the InChIKey of bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate?
The InChIKey is XDVRCDFQKJJMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O6/c1-11-41(7)31-37(33(5)43(9,13-3)45(41)49-29-27-35-21-17-15-18-22-35)51-39(47)25-26-40(48)52-38-32-42(8,12-2)46(44(10,14-4)34(38)6)50-30-28-36-23-19-16-20-24-36/h15-26,33-34,37-38H,11-14,27-32H2,1-10H3.
What are the key properties of bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate?
bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate has a molecular weight of 719.02 g/mol, XLogP of 9.07, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate is sourced from PubChem (CID 91158379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).