(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

C23H36N2O2 — CID 15594663

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
SMILESCN(C)CCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H36N2O2/c1-22(2,3)18-14-16(15-19(20(18)26)23(4,5)6)13-17-9-10-25(21(17)27)12-11-24(7)8/h13-15,26H,9-12H2,1-8H3/b17-13+
InChIKeySWKNSXUOPQIFBP-GHRIWEEISA-N
MW372.55 g/mol
LogP4.16
Rot. Bonds4

About (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one (PubChem CID 15594663) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
PubChem CID15594663
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
SMILESCN(C)CCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H36N2O2/c1-22(2,3)18-14-16(15-19(20(18)26)23(4,5)6)13-17-9-10-25(21(17)27)12-11-24(7)8/h13-15,26H,9-12H2,1-8H3/b17-13+
InChIKeySWKNSXUOPQIFBP-GHRIWEEISA-N
XLogP4.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one (CID 15594663) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one is CN(C)CCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is SWKNSXUOPQIFBP-GHRIWEEISA-N. The full InChI is InChI=1S/C23H36N2O2/c1-22(2,3)18-14-16(15-19(20(18)26)23(4,5)6)13-17-9-10-25(21(17)27)12-11-24(7)8/h13-15,26H,9-12H2,1-8H3/b17-13+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 372.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 15594663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).