2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione

C28H36N2O3 — CID 91220938

IUPAC2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione
SMILESCCC1(C)CC(N2C(=O)c3ccccc3C2=O)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C28H36N2O3/c1-6-27(4)19-24(29-25(31)22-15-11-12-16-23(22)26(29)32)20(3)28(5,7-2)30(27)33-18-17-21-13-9-8-10-14-21/h8-16,20,24H,6-7,17-19H2,1-5H3
InChIKeyXUMDRAJDXGOERB-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.50
Rot. Bonds7

About 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione

2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione (PubChem CID 91220938) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione
PubChem CID91220938
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione
SMILESCCC1(C)CC(N2C(=O)c3ccccc3C2=O)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C28H36N2O3/c1-6-27(4)19-24(29-25(31)22-15-11-12-16-23(22)26(29)32)20(3)28(5,7-2)30(27)33-18-17-21-13-9-8-10-14-21/h8-16,20,24H,6-7,17-19H2,1-5H3
InChIKeyXUMDRAJDXGOERB-UHFFFAOYSA-N
XLogP5.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione (CID 91220938) is 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione is CCC1(C)CC(N2C(=O)c3ccccc3C2=O)C(C)C(C)(CC)N1OCCc1ccccc1.
What is the InChIKey of 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is XUMDRAJDXGOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-6-27(4)19-24(29-25(31)22-15-11-12-16-23(22)26(29)32)20(3)28(5,7-2)30(27)33-18-17-21-13-9-8-10-14-21/h8-16,20,24H,6-7,17-19H2,1-5H3.
What are the key properties of 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione?
2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 448.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 91220938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).