3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide

C21H25BrN2O3 — CID 28642601

IUPAC3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25BrN2O3/c1-15(2)18-12-17(22)8-9-19(18)27-14-21(26)24(11-10-20(23)25)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,23,25)
InChIKeyZOEYYMSFRLQEPH-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.86
Rot. Bonds9

About 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide

3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide (PubChem CID 28642601) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
PubChem CID28642601
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25BrN2O3/c1-15(2)18-12-17(22)8-9-19(18)27-14-21(26)24(11-10-20(23)25)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,23,25)
InChIKeyZOEYYMSFRLQEPH-UHFFFAOYSA-N
XLogP3.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
3-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]propanamide
CID 28642354
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17052222
3-[benzyl-(2-naphthalen-2-yloxyacetyl)amino]propanamide
CID 27899305
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 115949721
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17190037
3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 54790002
N-(3-amino-3-oxopropyl)-5-bromo-N-(2-phenylethyl)-2-propan-2-yloxybenzamide
CID 54789497
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
3-(4-bromo-2-propan-2-ylphenoxy)-N,N-dimethylpropanamide
CID 115402117

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide (CID 28642601) is 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide is CC(C)c1cc(Br)ccc1OCC(=O)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide?
The InChIKey is ZOEYYMSFRLQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-15(2)18-12-17(22)8-9-19(18)27-14-21(26)24(11-10-20(23)25)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,23,25).
What are the key properties of 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide?
3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide has a molecular weight of 433.35 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 28642601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).