2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide

C31H44N2O2 — CID 3468682

IUPAC2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-33-31(34)26-35-30-22-20-29(21-23-30)28-18-16-27(25-32)17-19-28/h16-23H,2-15,24,26H2,1H3,(H,33,34)
InChIKeyQXWKNHLLHRWMEG-UHFFFAOYSA-N
MW476.71 g/mol
LogP8.20
Rot. Bonds19

About 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide

2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide (PubChem CID 3468682) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
PubChem CID3468682
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC Name2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-33-31(34)26-35-30-22-20-29(21-23-30)28-18-16-27(25-32)17-19-28/h16-23H,2-15,24,26H2,1H3,(H,33,34)
InChIKeyQXWKNHLLHRWMEG-UHFFFAOYSA-N
XLogP8.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
N-(4-butylphenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671061
2-[4-[2-[4-[4,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-2-yl]phenyl]-4-[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-5-yl]phenoxy]-N-dodecylacetamide
CID 102396045
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-N,N-dimethylacetamide
CID 9019849
N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093175
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
2-(4-cyanophenoxy)-N-[(4-hexoxyphenyl)methylideneamino]acetamide
CID 2431577
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide (CID 3468682) is 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide is CCCCCCCCCCCCCCCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide?
The InChIKey is QXWKNHLLHRWMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-33-31(34)26-35-30-22-20-29(21-23-30)28-18-16-27(25-32)17-19-28/h16-23H,2-15,24,26H2,1H3,(H,33,34).
What are the key properties of 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide?
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide has a molecular weight of 476.71 g/mol, XLogP of 8.20, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide is sourced from PubChem (CID 3468682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).