2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide

C22H26BrClN2O3 — CID 132616983

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-25-22(28)16(4)26(12-17-7-6-8-18(23)11-17)20(27)13-29-19-9-14(2)21(24)15(3)10-19/h6-11,16H,5,12-13H2,1-4H3,(H,25,28)
InChIKeyPSFBNSYGCYIJQO-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.65
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide (PubChem CID 132616983) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
PubChem CID132616983
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-25-22(28)16(4)26(12-17-7-6-8-18(23)11-17)20(27)13-29-19-9-14(2)21(24)15(3)10-19/h6-11,16H,5,12-13H2,1-4H3,(H,25,28)
InChIKeyPSFBNSYGCYIJQO-UHFFFAOYSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132612452
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
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206220
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide (CID 132616983) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide?
The InChIKey is PSFBNSYGCYIJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-5-25-22(28)16(4)26(12-17-7-6-8-18(23)11-17)20(27)13-29-19-9-14(2)21(24)15(3)10-19/h6-11,16H,5,12-13H2,1-4H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide has a molecular weight of 481.82 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132616983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).