3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide

C21H25BrN2O3 — CID 54790002

IUPAC3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N(CCC(N)=O)CCc1ccccc1
InChIInChI=1S/C21H25BrN2O3/c1-15-12-18(22)13-16(2)21(15)27-14-20(26)24(11-9-19(23)25)10-8-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,25)
InChIKeyRWCXRCJCHKOQIG-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.39
Rot. Bonds9

About 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide

3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 54790002) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID54790002
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)N(CCC(N)=O)CCc1ccccc1
InChIInChI=1S/C21H25BrN2O3/c1-15-12-18(22)13-16(2)21(15)27-14-20(26)24(11-9-19(23)25)10-8-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,25)
InChIKeyRWCXRCJCHKOQIG-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]propanamide
CID 28642354
3-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 54789970
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504840
2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 4945265
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 28642601
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
N-(2-aminoethyl)-2-(2-ethoxyphenoxy)-N-(2-phenylethyl)acetamide
CID 120884950
N-(3-amino-3-oxopropyl)-5-bromo-N-(2-phenylethyl)-2-propan-2-yloxybenzamide
CID 54789497
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide (CID 54790002) is 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide is Cc1cc(Br)cc(C)c1OCC(=O)N(CCC(N)=O)CCc1ccccc1.
What is the InChIKey of 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is RWCXRCJCHKOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-15-12-18(22)13-16(2)21(15)27-14-20(26)24(11-9-19(23)25)10-8-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,25).
What are the key properties of 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide?
3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 433.35 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 54790002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).