2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

C21H23BrCl2N2O3 — CID 132619665

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H23BrCl2N2O3/c1-3-9-25-21(28)14(2)26(12-15-5-4-6-16(23)10-15)20(27)13-29-19-8-7-17(24)11-18(19)22/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,25,28)
InChIKeyUCWZCOXYEZGURV-UHFFFAOYSA-N
MW502.24 g/mol
LogP5.08
Rot. Bonds9

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132619665) has the molecular formula C21H23BrCl2N2O3 and a molecular weight of 502.24 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132619665
Molecular FormulaC21H23BrCl2N2O3
Molecular Weight502.24 g/mol
Exact Mass500.03
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H23BrCl2N2O3/c1-3-9-25-21(28)14(2)26(12-15-5-4-6-16(23)10-15)20(27)13-29-19-8-7-17(24)11-18(19)22/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,25,28)
InChIKeyUCWZCOXYEZGURV-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.24
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132620625
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100729305
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516516
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132624049
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100501404

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide (CID 132619665) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is UCWZCOXYEZGURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O3/c1-3-9-25-21(28)14(2)26(12-15-5-4-6-16(23)10-15)20(27)13-29-19-8-7-17(24)11-18(19)22/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 502.24 g/mol, XLogP of 5.08, 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]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132619665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).