ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate

C18H22N2O5 — CID 90577240

IUPACethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C18H22N2O5/c1-3-24-18(23)10-9-17(22)19-11-4-5-12-25-16-8-6-7-15(13-16)20-14(2)21/h6-8,13H,3,9-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyQPROAYJPPUAEPY-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.49
Rot. Bonds8

About ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate

ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate (PubChem CID 90577240) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
PubChem CID90577240
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C18H22N2O5/c1-3-24-18(23)10-9-17(22)19-11-4-5-12-25-16-8-6-7-15(13-16)20-14(2)21/h6-8,13H,3,9-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyQPROAYJPPUAEPY-UHFFFAOYSA-N
XLogP1.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3-cyclopentylpropanamide
CID 90577231
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90577383
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
N-[3-[4-(propan-2-ylsulfonylamino)but-2-ynoxy]phenyl]acetamide
CID 90577537
N-[3-[4-[(2,4-dimethylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577504
N-[2-(3-acetamidophenoxy)ethyl]-3-aminopropanamide;hydrochloride
CID 119319260

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate (CID 90577240) is ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCC#CCOc1cccc(NC(C)=O)c1.
What is the InChIKey of ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate?
The InChIKey is QPROAYJPPUAEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-24-18(23)10-9-17(22)19-11-4-5-12-25-16-8-6-7-15(13-16)20-14(2)21/h6-8,13H,3,9-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate?
ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate has a molecular weight of 346.38 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate is sourced from PubChem (CID 90577240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).