2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide

C20H24N4O5 — CID 138730517

IUPAC2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1coc2ccccc12)C(=O)NC1CCNC(=O)C1=O
InChIInChI=1S/C20H24N4O5/c1-11(2)16(18(26)23-14-7-8-21-19(27)17(14)25)24-20(28)22-9-12-10-29-15-6-4-3-5-13(12)15/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,21,27)(H,23,26)(H2,22,24,28)
InChIKeyIUYREPXRJJNXKE-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.83
Rot. Bonds6

About 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide

2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide (PubChem CID 138730517) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide
PubChem CID138730517
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1coc2ccccc12)C(=O)NC1CCNC(=O)C1=O
InChIInChI=1S/C20H24N4O5/c1-11(2)16(18(26)23-14-7-8-21-19(27)17(14)25)24-20(28)22-9-12-10-29-15-6-4-3-5-13(12)15/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,21,27)(H,23,26)(H2,22,24,28)
InChIKeyIUYREPXRJJNXKE-UHFFFAOYSA-N
XLogP0.83
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide?
The IUPAC name of 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide (CID 138730517) is 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide?
The canonical SMILES for 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide is CC(C)C(NC(=O)NCc1coc2ccccc12)C(=O)NC1CCNC(=O)C1=O.
What is the InChIKey of 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide?
The InChIKey is IUYREPXRJJNXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-11(2)16(18(26)23-14-7-8-21-19(27)17(14)25)24-20(28)22-9-12-10-29-15-6-4-3-5-13(12)15/h3-6,10-11,14,16H,7-9H2,1-2H3,(H,21,27)(H,23,26)(H2,22,24,28).
What are the key properties of 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide?
2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide has a molecular weight of 400.44 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-ylmethylcarbamoylamino)-N-(2,3-dioxopiperidin-4-yl)-3-methylbutanamide is sourced from PubChem (CID 138730517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).