2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C28H28BrCl3N2O3 — CID 133193432

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C28H28BrCl3N2O3/c1-28(2,3)33-27(36)24(13-18-7-5-4-6-8-18)34(16-19-9-10-21(31)15-23(19)32)26(35)17-37-25-12-11-20(30)14-22(25)29/h4-12,14-15,24H,13,16-17H2,1-3H3,(H,33,36)
InChIKeyBXOAMDOWOMDMJA-UHFFFAOYSA-N
MW626.81 g/mol
LogP7.34
Rot. Bonds9

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193432) has the molecular formula C28H28BrCl3N2O3 and a molecular weight of 626.81 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193432
Molecular FormulaC28H28BrCl3N2O3
Molecular Weight626.81 g/mol
Exact Mass624.03
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C28H28BrCl3N2O3/c1-28(2,3)33-27(36)24(13-18-7-5-4-6-8-18)34(16-19-9-10-21(31)15-23(19)32)26(35)17-37-25-12-11-20(30)14-22(25)29/h4-12,14-15,24H,13,16-17H2,1-3H3,(H,33,36)
InChIKeyBXOAMDOWOMDMJA-UHFFFAOYSA-N
XLogP7.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide with MolForge

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255772
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147867
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262805
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646892
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150632
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146986
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259534
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193432) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is BXOAMDOWOMDMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrCl3N2O3/c1-28(2,3)33-27(36)24(13-18-7-5-4-6-8-18)34(16-19-9-10-21(31)15-23(19)32)26(35)17-37-25-12-11-20(30)14-22(25)29/h4-12,14-15,24H,13,16-17H2,1-3H3,(H,33,36).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 626.81 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).