2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide

C21H25NO2 — CID 145066331

IUPAC2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide
SMILESC#Cc1cc(C)c(C2C(=C)C(CC(=O)NC(C)C)CC2=O)c(C)c1
InChIInChI=1S/C21H25NO2/c1-7-16-8-13(4)20(14(5)9-16)21-15(6)17(10-18(21)23)11-19(24)22-12(2)3/h1,8-9,12,17,21H,6,10-11H2,2-5H3,(H,22,24)
InChIKeyMGKSOOCUEJXRMG-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.43
Rot. Bonds4

About 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide

2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide (PubChem CID 145066331) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide
PubChem CID145066331
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide
SMILESC#Cc1cc(C)c(C2C(=C)C(CC(=O)NC(C)C)CC2=O)c(C)c1
InChIInChI=1S/C21H25NO2/c1-7-16-8-13(4)20(14(5)9-16)21-15(6)17(10-18(21)23)11-19(24)22-12(2)3/h1,8-9,12,17,21H,6,10-11H2,2-5H3,(H,22,24)
InChIKeyMGKSOOCUEJXRMG-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide (CID 145066331) is 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide is C#Cc1cc(C)c(C2C(=C)C(CC(=O)NC(C)C)CC2=O)c(C)c1.
What is the InChIKey of 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide?
The InChIKey is MGKSOOCUEJXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-7-16-8-13(4)20(14(5)9-16)21-15(6)17(10-18(21)23)11-19(24)22-12(2)3/h1,8-9,12,17,21H,6,10-11H2,2-5H3,(H,22,24).
What are the key properties of 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide?
2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide has a molecular weight of 323.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethynyl-2,6-dimethylphenyl)-2-methylidene-4-oxocyclopentyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 145066331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).