2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide

C18H21BrN4O3 — CID 55844843

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NCC(C)Cn1cccn1
InChIInChI=1S/C18H21BrN4O3/c1-3-25-16-8-14(9-20)7-15(19)18(16)26-12-17(24)21-10-13(2)11-23-6-4-5-22-23/h4-8,13H,3,10-12H2,1-2H3,(H,21,24)
InChIKeyVWWQIWYHUKXHEY-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.75
Rot. Bonds9

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide (PubChem CID 55844843) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide
PubChem CID55844843
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NCC(C)Cn1cccn1
InChIInChI=1S/C18H21BrN4O3/c1-3-25-16-8-14(9-20)7-15(19)18(16)26-12-17(24)21-10-13(2)11-23-6-4-5-22-23/h4-8,13H,3,10-12H2,1-2H3,(H,21,24)
InChIKeyVWWQIWYHUKXHEY-UHFFFAOYSA-N
XLogP2.75
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55721921
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 55670589
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 55672328
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide (CID 55844843) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)NCC(C)Cn1cccn1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is VWWQIWYHUKXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-3-25-16-8-14(9-20)7-15(19)18(16)26-12-17(24)21-10-13(2)11-23-6-4-5-22-23/h4-8,13H,3,10-12H2,1-2H3,(H,21,24).
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 421.30 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 55844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).