N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide

C12H12N2O3 — CID 24700275

IUPACN-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
SMILESN#CCCNC(=O)COc1cccc(C=O)c1
InChIInChI=1S/C12H12N2O3/c13-5-2-6-14-12(16)9-17-11-4-1-3-10(7-11)8-15/h1,3-4,7-8H,2,6,9H2,(H,14,16)
InChIKeyCAFOKSXYARTIDG-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.91
Rot. Bonds6

About N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide

N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide (PubChem CID 24700275) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
PubChem CID24700275
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
SMILESN#CCCNC(=O)COc1cccc(C=O)c1
InChIInChI=1S/C12H12N2O3/c13-5-2-6-14-12(16)9-17-11-4-1-3-10(7-11)8-15/h1,3-4,7-8H,2,6,9H2,(H,14,16)
InChIKeyCAFOKSXYARTIDG-UHFFFAOYSA-N
XLogP0.91
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63055877
2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9368522
N-(2-cyanoethyl)-2-[3-[1-(ethylamino)ethyl]phenoxy]acetamide
CID 60883645
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
2-(3-formylphenoxy)-N-pentan-3-ylacetamide
CID 60624295
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795043
N-(dicyclopropylmethyl)-2-(3-formylphenoxy)acetamide
CID 29462813
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
N-(2-cyanoethyl)-2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79776242
2-(3-formylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 60624302

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide (CID 24700275) is N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide is N#CCCNC(=O)COc1cccc(C=O)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide?
The InChIKey is CAFOKSXYARTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-5-2-6-14-12(16)9-17-11-4-1-3-10(7-11)8-15/h1,3-4,7-8H,2,6,9H2,(H,14,16).
What are the key properties of N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide?
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide has a molecular weight of 232.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide is sourced from PubChem (CID 24700275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).