N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide

C12H12N2O4 — CID 43267879

IUPACN-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCC#N)c(C=O)c1
InChIInChI=1S/C12H12N2O4/c1-17-10-2-3-11(9(6-10)7-15)18-8-12(16)14-5-4-13/h2-3,6-7H,5,8H2,1H3,(H,14,16)
InChIKeyMNFAYJYMNKFDOY-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.53
Rot. Bonds6

About N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide

N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide (PubChem CID 43267879) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
PubChem CID43267879
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCC#N)c(C=O)c1
InChIInChI=1S/C12H12N2O4/c1-17-10-2-3-11(9(6-10)7-15)18-8-12(16)14-5-4-13/h2-3,6-7H,5,8H2,1H3,(H,14,16)
InChIKeyMNFAYJYMNKFDOY-UHFFFAOYSA-N
XLogP0.53
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-4-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 8633827
N-butyl-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 60624633
2-(2-formyl-4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 8633789
N-(4-acetamidophenyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634202
2-(2-formyl-4-methoxyphenoxy)-N-(2-phenylsulfanylethyl)acetamide
CID 8869062
N-[(2R)-butan-2-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8633812
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634222
2-(2-formyl-4-methoxyphenoxy)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8634027
4-(2-formyl-4-methoxyphenoxy)-N-methylbutanamide
CID 63890145
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
4-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]-N-methylbenzamide
CID 9199687
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide (CID 43267879) is N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NCC#N)c(C=O)c1.
What is the InChIKey of N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide?
The InChIKey is MNFAYJYMNKFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-10-2-3-11(9(6-10)7-15)18-8-12(16)14-5-4-13/h2-3,6-7H,5,8H2,1H3,(H,14,16).
What are the key properties of N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide?
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide has a molecular weight of 248.24 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 43267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).