N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide

C12H14N2O3 — CID 96660716

IUPACN-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC#N)c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-16-10-4-3-9(11(8-10)17-2)7-12(15)14-6-5-13/h3-4,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyXLAUPSBKLPKKNW-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.89
Rot. Bonds5

About N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide

N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 96660716) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
PubChem CID96660716
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCC#N)c(OC)c1
InChIInChI=1S/C12H14N2O3/c1-16-10-4-3-9(11(8-10)17-2)7-12(15)14-6-5-13/h3-4,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyXLAUPSBKLPKKNW-UHFFFAOYSA-N
XLogP0.89
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932
N-(2-amino-2-oxoethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 9297010
N-(2-acetamidoethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 30597310
2-(2,4-dimethoxyphenyl)-N-[(2R)-2-hydroxypropyl]acetamide
CID 83031383
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
2-(2,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9427593
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
2-(2,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65032208
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 107845955
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide (CID 96660716) is N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCC#N)c(OC)c1.
What is the InChIKey of N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is XLAUPSBKLPKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-10-4-3-9(11(8-10)17-2)7-12(15)14-6-5-13/h3-4,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide?
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 234.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 96660716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).