ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate

C18H19N3O3 — CID 10268194

IUPACethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C#Cc2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C18H19N3O3/c1-5-24-18(23)17-12(2)19-16(21(17)4)10-9-14-7-6-8-15(11-14)20-13(3)22/h6-8,11H,5H2,1-4H3,(H,20,22)
InChIKeyVPSIUCDDPIYDBZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate

ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate (PubChem CID 10268194) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
PubChem CID10268194
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(C#Cc2cccc(NC(C)=O)c2)n1C
InChIInChI=1S/C18H19N3O3/c1-5-24-18(23)17-12(2)19-16(21(17)4)10-9-14-7-6-8-15(11-14)20-13(3)22/h6-8,11H,5H2,1-4H3,(H,20,22)
InChIKeyVPSIUCDDPIYDBZ-UHFFFAOYSA-N
XLogP2.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid
CID 22271697
N-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]phenyl]acetamide
CID 141482066
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
CID 109009936
ethyl 1-(3-acetamidophenyl)-6-oxopyridine-3-carboxylate
CID 167473354
ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
CID 12604237
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate (CID 10268194) is ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(C#Cc2cccc(NC(C)=O)c2)n1C.
What is the InChIKey of ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate?
The InChIKey is VPSIUCDDPIYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-5-24-18(23)17-12(2)19-16(21(17)4)10-9-14-7-6-8-15(11-14)20-13(3)22/h6-8,11H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate?
ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 10268194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).