2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

C22H28BrNO3 — CID 92679472

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)COc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C22H28BrNO3/c1-14(2)10-20(17-6-8-18(26-5)9-7-17)24-21(25)13-27-19-11-15(3)22(23)16(4)12-19/h6-9,11-12,14,20H,10,13H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyWZPGMESNPCKTIZ-HXUWFJFHSA-N
MW434.37 g/mol
LogP5.36
Rot. Bonds8

About 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide

2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (PubChem CID 92679472) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
PubChem CID92679472
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)COc2cc(C)c(Br)c(C)c2)cc1
InChIInChI=1S/C22H28BrNO3/c1-14(2)10-20(17-6-8-18(26-5)9-7-17)24-21(25)13-27-19-11-15(3)22(23)16(4)12-19/h6-9,11-12,14,20H,10,13H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyWZPGMESNPCKTIZ-HXUWFJFHSA-N
XLogP5.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide with MolForge

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92685783
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94016682
2-(4-bromo-3,5-dimethylphenoxy)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 132763195
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46778602
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28635212
2-(1-bromonaphthalen-2-yl)oxy-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94011986
2-(4-bromo-3-methylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28636573
2-(2-bromo-4-ethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 93487665
2-(3,4-dimethylphenyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92683587
propan-2-yl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516719
2-(3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 40662016
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567361

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide (CID 92679472) is 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is COc1ccc([C@@H](CC(C)C)NC(=O)COc2cc(C)c(Br)c(C)c2)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
The InChIKey is WZPGMESNPCKTIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-14(2)10-20(17-6-8-18(26-5)9-7-17)24-21(25)13-27-19-11-15(3)22(23)16(4)12-19/h6-9,11-12,14,20H,10,13H2,1-5H3,(H,24,25)/t20-/m1/s1.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide has a molecular weight of 434.37 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide is sourced from PubChem (CID 92679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).