2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

C21H24Br2N2O3 — CID 132620935

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C21H24Br2N2O3/c1-4-24-21(27)15(3)25(12-16-6-5-7-17(22)11-16)20(26)13-28-18-8-9-19(23)14(2)10-18/h5-11,15H,4,12-13H2,1-3H3,(H,24,27)
InChIKeyCBFSJOYSWPILOZ-UHFFFAOYSA-N
MW512.24 g/mol
LogP4.45
Rot. Bonds8

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132620935) has the molecular formula C21H24Br2N2O3 and a molecular weight of 512.24 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132620935
Molecular FormulaC21H24Br2N2O3
Molecular Weight512.24 g/mol
Exact Mass510.02
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C21H24Br2N2O3/c1-4-24-21(27)15(3)25(12-16-6-5-7-17(22)11-16)20(26)13-28-18-8-9-19(23)14(2)10-18/h5-11,15H,4,12-13H2,1-3H3,(H,24,27)
InChIKeyCBFSJOYSWPILOZ-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132680257
2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132612452
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132612705
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (CID 132620935) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is CBFSJOYSWPILOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O3/c1-4-24-21(27)15(3)25(12-16-6-5-7-17(22)11-16)20(26)13-28-18-8-9-19(23)14(2)10-18/h5-11,15H,4,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 512.24 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132620935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).