N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide

C13H14N2O5 — CID 43516619

IUPACN-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
SMILESCOc1cc(C=O)cc(OC)c1OCC(=O)NCC#N
InChIInChI=1S/C13H14N2O5/c1-18-10-5-9(7-16)6-11(19-2)13(10)20-8-12(17)15-4-3-14/h5-7H,4,8H2,1-2H3,(H,15,17)
InChIKeyDXLCZCFSDIQOSQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.53
Rot. Bonds7

About N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide

N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide (PubChem CID 43516619) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
PubChem CID43516619
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
SMILESCOc1cc(C=O)cc(OC)c1OCC(=O)NCC#N
InChIInChI=1S/C13H14N2O5/c1-18-10-5-9(7-16)6-11(19-2)13(10)20-8-12(17)15-4-3-14/h5-7H,4,8H2,1-2H3,(H,15,17)
InChIKeyDXLCZCFSDIQOSQ-UHFFFAOYSA-N
XLogP0.53
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 43589731
N-(4-fluorophenyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 28913369
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
N-(cyanomethyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 43267879
N-(2,4-dimethylphenyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 28913315
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471761
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
2-(2-ethoxy-4-formylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36545646

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide (CID 43516619) is N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide is COc1cc(C=O)cc(OC)c1OCC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide?
The InChIKey is DXLCZCFSDIQOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-18-10-5-9(7-16)6-11(19-2)13(10)20-8-12(17)15-4-3-14/h5-7H,4,8H2,1-2H3,(H,15,17).
What are the key properties of N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide?
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide has a molecular weight of 278.26 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide is sourced from PubChem (CID 43516619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).