methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate

C20H20N2O4 — CID 9019829

IUPACmethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-25-20(24)3-2-12-22-19(23)14-26-18-10-8-17(9-11-18)16-6-4-15(13-21)5-7-16/h4-11H,2-3,12,14H2,1H3,(H,22,23)
InChIKeyGMYKBLPETSPDOA-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds8

About methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate

methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate (PubChem CID 9019829) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
PubChem CID9019829
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-25-20(24)3-2-12-22-19(23)14-26-18-10-8-17(9-11-18)16-6-4-15(13-21)5-7-16/h4-11H,2-3,12,14H2,1H3,(H,22,23)
InChIKeyGMYKBLPETSPDOA-UHFFFAOYSA-N
XLogP2.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972
methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
CID 43404589
2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-N,N-dimethylacetamide
CID 9019849
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
2-(4-cyanophenoxy)-N-(2-sulfamoylethyl)acetamide
CID 43552443
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-2-(4-cyanophenoxy)acetamide
CID 95167799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate (CID 9019829) is methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate is COC(=O)CCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate?
The InChIKey is GMYKBLPETSPDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-20(24)3-2-12-22-19(23)14-26-18-10-8-17(9-11-18)16-6-4-15(13-21)5-7-16/h4-11H,2-3,12,14H2,1H3,(H,22,23).
What are the key properties of methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate?
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate has a molecular weight of 352.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate is sourced from PubChem (CID 9019829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).