ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate

C15H16N2O5 — CID 90580446

IUPACethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C15H16N2O5/c1-2-21-15(20)14(19)17-9-5-6-10-22-12-8-4-3-7-11(12)13(16)18/h3-4,7-8H,2,9-10H2,1H3,(H2,16,18)(H,17,19)
InChIKeyJQEYHFIZBLVNGM-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.15
Rot. Bonds5

About ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate

ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate (PubChem CID 90580446) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
PubChem CID90580446
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C15H16N2O5/c1-2-21-15(20)14(19)17-9-5-6-10-22-12-8-4-3-7-11(12)13(16)18/h3-4,7-8H,2,9-10H2,1H3,(H2,16,18)(H,17,19)
InChIKeyJQEYHFIZBLVNGM-UHFFFAOYSA-N
XLogP-0.15
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580583
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
CID 90580568
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate (CID 90580446) is ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC#CCOc1ccccc1C(N)=O.
What is the InChIKey of ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate?
The InChIKey is JQEYHFIZBLVNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-21-15(20)14(19)17-9-5-6-10-22-12-8-4-3-7-11(12)13(16)18/h3-4,7-8H,2,9-10H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate?
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate has a molecular weight of 304.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate is sourced from PubChem (CID 90580446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).