2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

C22H25BrClFN2O3 — CID 133145707

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25BrClFN2O3/c1-14(21(29)26-22(2,3)4)27(12-15-7-5-6-8-18(15)25)20(28)13-30-19-10-9-16(24)11-17(19)23/h5-11,14H,12-13H2,1-4H3,(H,26,29)
InChIKeyRSHMMSYASOKNHX-UHFFFAOYSA-N
MW499.81 g/mol
LogP4.95
Rot. Bonds7

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133145707) has the molecular formula C22H25BrClFN2O3 and a molecular weight of 499.81 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133145707
Molecular FormulaC22H25BrClFN2O3
Molecular Weight499.81 g/mol
Exact Mass498.07
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25BrClFN2O3/c1-14(21(29)26-22(2,3)4)27(12-15-7-5-6-8-18(15)25)20(28)13-30-19-10-9-16(24)11-17(19)23/h5-11,14H,12-13H2,1-4H3,(H,26,29)
InChIKeyRSHMMSYASOKNHX-UHFFFAOYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738647
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133259636
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132728782
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 132721636
N-tert-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133153837
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133233662
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255568
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 132722766
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100630378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133145707) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is RSHMMSYASOKNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClFN2O3/c1-14(21(29)26-22(2,3)4)27(12-15-7-5-6-8-18(15)25)20(28)13-30-19-10-9-16(24)11-17(19)23/h5-11,14H,12-13H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 499.81 g/mol, XLogP of 4.95, 7 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-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).