2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C23H26BrCl3N2O3 — CID 132741887

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H26BrCl3N2O3/c1-5-19(22(31)28-23(2,3)4)29(12-14-6-8-16(25)11-17(14)26)21(30)13-32-20-9-7-15(24)10-18(20)27/h6-11,19H,5,12-13H2,1-4H3,(H,28,31)
InChIKeyRJENWEHEPHHCJJ-UHFFFAOYSA-N
MW564.74 g/mol
LogP6.51
Rot. Bonds8

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132741887) has the molecular formula C23H26BrCl3N2O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132741887
Molecular FormulaC23H26BrCl3N2O3
Molecular Weight564.74 g/mol
Exact Mass562.02
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H26BrCl3N2O3/c1-5-19(22(31)28-23(2,3)4)29(12-14-6-8-16(25)11-17(14)26)21(30)13-32-20-9-7-15(24)10-18(20)27/h6-11,19H,5,12-13H2,1-4H3,(H,28,31)
InChIKeyRJENWEHEPHHCJJ-UHFFFAOYSA-N
XLogP6.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132733654
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722916
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132724884
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132717335
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 132728651
N-butan-2-yl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132731137
N-tert-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616960
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681344
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733629
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132741874
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132740909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132741887) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is RJENWEHEPHHCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl3N2O3/c1-5-19(22(31)28-23(2,3)4)29(12-14-6-8-16(25)11-17(14)26)21(30)13-32-20-9-7-15(24)10-18(20)27/h6-11,19H,5,12-13H2,1-4H3,(H,28,31).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 564.74 g/mol, XLogP of 6.51, 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-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132741887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).