2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide

C12H13ClN2O4 — CID 104666010

IUPAC2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
SMILESCOc1cc(Cl)cc(CO)c1OCC(=O)NCC#N
InChIInChI=1S/C12H13ClN2O4/c1-18-10-5-9(13)4-8(6-16)12(10)19-7-11(17)15-3-2-14/h4-5,16H,3,6-7H2,1H3,(H,15,17)
InChIKeyZINUZHIREHDKJZ-UHFFFAOYSA-N
MW284.70 g/mol
LogP0.86
Rot. Bonds6

About 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide (PubChem CID 104666010) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
PubChem CID104666010
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
SMILESCOc1cc(Cl)cc(CO)c1OCC(=O)NCC#N
InChIInChI=1S/C12H13ClN2O4/c1-18-10-5-9(13)4-8(6-16)12(10)19-7-11(17)15-3-2-14/h4-5,16H,3,6-7H2,1H3,(H,15,17)
InChIKeyZINUZHIREHDKJZ-UHFFFAOYSA-N
XLogP0.86
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide
CID 104666002
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 43516619
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
2-[2-[(tert-butylamino)methyl]-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104665072
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
2-[2,4-dichloro-6-(hydroxymethyl)phenoxy]-N-ethylacetamide
CID 43516177

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide (CID 104666010) is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide is COc1cc(Cl)cc(CO)c1OCC(=O)NCC#N.
What is the InChIKey of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is ZINUZHIREHDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-18-10-5-9(13)4-8(6-16)12(10)19-7-11(17)15-3-2-14/h4-5,16H,3,6-7H2,1H3,(H,15,17).
What are the key properties of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide?
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 284.70 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 104666010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).