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

C21H23BrClFN2O3 — CID 132617538

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H23BrClFN2O3/c1-3-10-25-21(28)14(2)26(12-15-6-4-5-7-18(15)24)20(27)13-29-19-9-8-16(23)11-17(19)22/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)
InChIKeyWKKFOKVTAYECRF-UHFFFAOYSA-N
MW485.78 g/mol
LogP4.56
Rot. Bonds9

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

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132617538) has the molecular formula C21H23BrClFN2O3 and a molecular weight of 485.78 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132617538
Molecular FormulaC21H23BrClFN2O3
Molecular Weight485.78 g/mol
Exact Mass484.06
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H23BrClFN2O3/c1-3-10-25-21(28)14(2)26(12-15-6-4-5-7-18(15)24)20(27)13-29-19-9-8-16(23)11-17(19)22/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)
InChIKeyWKKFOKVTAYECRF-UHFFFAOYSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.78
LogP ≤ 54.56
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-tert-butylpropanamide
CID 133145707
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100563282
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-propylpropanamide
CID 132675692
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100501404
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132683424
2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132762880
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132763580
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132947829
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132617538) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)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-propylpropanamide?
The InChIKey is WKKFOKVTAYECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClFN2O3/c1-3-10-25-21(28)14(2)26(12-15-6-4-5-7-18(15)24)20(27)13-29-19-9-8-16(23)11-17(19)22/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 485.78 g/mol, XLogP of 4.56, 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-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132617538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).