2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide

C19H27N3O4 — CID 55965160

IUPAC2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
SMILESCCN1CCN(CC(=O)NC2CC(C)(C)Cc3oc(C)cc32)C(=O)C1=O
InChIInChI=1S/C19H27N3O4/c1-5-21-6-7-22(18(25)17(21)24)11-16(23)20-14-9-19(3,4)10-15-13(14)8-12(2)26-15/h8,14H,5-7,9-11H2,1-4H3,(H,20,23)
InChIKeyWSEUGJONIRUQEZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.41
Rot. Bonds4

About 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide (PubChem CID 55965160) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
PubChem CID55965160
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
SMILESCCN1CCN(CC(=O)NC2CC(C)(C)Cc3oc(C)cc32)C(=O)C1=O
InChIInChI=1S/C19H27N3O4/c1-5-21-6-7-22(18(25)17(21)24)11-16(23)20-14-9-19(3,4)10-15-13(14)8-12(2)26-15/h8,14H,5-7,9-11H2,1-4H3,(H,20,23)
InChIKeyWSEUGJONIRUQEZ-UHFFFAOYSA-N
XLogP1.41
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide?
The IUPAC name of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide (CID 55965160) is 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide.
What is the SMILES notation for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide?
The canonical SMILES for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide is CCN1CCN(CC(=O)NC2CC(C)(C)Cc3oc(C)cc32)C(=O)C1=O.
What is the InChIKey of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide?
The InChIKey is WSEUGJONIRUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-21-6-7-22(18(25)17(21)24)11-16(23)20-14-9-19(3,4)10-15-13(14)8-12(2)26-15/h8,14H,5-7,9-11H2,1-4H3,(H,20,23).
What are the key properties of 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide?
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide has a molecular weight of 361.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide is sourced from PubChem (CID 55965160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).