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

C22H26BrNO3 — CID 163815873

IUPAC2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide
SMILESCc1cc(OCC(=O)NC2CC2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H26BrNO3/c1-13(2)18-9-15(4-7-21(18)25)10-19-14(3)8-17(11-20(19)23)27-12-22(26)24-16-5-6-16/h4,7-9,11,13,16,25H,5-6,10,12H2,1-3H3,(H,24,26)
InChIKeyNRGSTIUQXPSOLT-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.83
Rot. Bonds7

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

2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide (PubChem CID 163815873) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide
PubChem CID163815873
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide
SMILESCc1cc(OCC(=O)NC2CC2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H26BrNO3/c1-13(2)18-9-15(4-7-21(18)25)10-19-14(3)8-17(11-20(19)23)27-12-22(26)24-16-5-6-16/h4,7-9,11,13,16,25H,5-6,10,12H2,1-3H3,(H,24,26)
InChIKeyNRGSTIUQXPSOLT-UHFFFAOYSA-N
XLogP4.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide with MolForge

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Related Compounds

Sob-AM2
CID 134249304
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
N-(2-aminoethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249326

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide (CID 163815873) is 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide is Cc1cc(OCC(=O)NC2CC2)cc(Br)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide?
The InChIKey is NRGSTIUQXPSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-13(2)18-9-15(4-7-21(18)25)10-19-14(3)8-17(11-20(19)23)27-12-22(26)24-16-5-6-16/h4,7-9,11,13,16,25H,5-6,10,12H2,1-3H3,(H,24,26).
What are the key properties of 2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide?
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide has a molecular weight of 432.36 g/mol, XLogP of 4.83, 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-cyclopropylacetamide is sourced from PubChem (CID 163815873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).