2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide

C21H26BrNO3 — CID 139426843

IUPAC2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H26BrNO3/c1-5-23-21(25)12-26-16-8-14(4)18(19(22)11-16)10-15-6-7-20(24)17(9-15)13(2)3/h6-9,11,13,24H,5,10,12H2,1-4H3,(H,23,25)
InChIKeyNXXLFCUKNZQLDT-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.69
Rot. Bonds7

About 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide

2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide (PubChem CID 139426843) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide
PubChem CID139426843
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C21H26BrNO3/c1-5-23-21(25)12-26-16-8-14(4)18(19(22)11-16)10-15-6-7-20(24)17(9-15)13(2)3/h6-9,11,13,24H,5,10,12H2,1-4H3,(H,23,25)
InChIKeyNXXLFCUKNZQLDT-UHFFFAOYSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Sob-AM2
CID 134249304
2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxy-N-methylacetamide
CID 59492672
N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249274
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-(oxetan-3-yl)acetamide
CID 134249278
N-(1-hydroxypropan-2-yl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249280
N-(2-hydroxyethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249284
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-(2-hydroxypropyl)acetamide
CID 134249286
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 134249287
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-ynylacetamide
CID 134249299
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-propylacetamide
CID 134249318
N-(2-fluoroethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249319

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide (CID 139426843) is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide is CCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide?
The InChIKey is NXXLFCUKNZQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-5-23-21(25)12-26-16-8-14(4)18(19(22)11-16)10-15-6-7-20(24)17(9-15)13(2)3/h6-9,11,13,24H,5,10,12H2,1-4H3,(H,23,25).
What are the key properties of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide?
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide has a molecular weight of 420.35 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide is sourced from PubChem (CID 139426843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).