2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C21H23BrCl2N2O3 — CID 132680264

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C21H23BrCl2N2O3/c1-3-11-25-21(28)14(2)26(12-17-18(23)5-4-6-19(17)24)20(27)13-29-16-9-7-15(22)8-10-16/h4-10,14H,3,11-13H2,1-2H3,(H,25,28)
InChIKeyITMZXENPVDAARH-UHFFFAOYSA-N
MW502.24 g/mol
LogP5.08
Rot. Bonds9

About 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132680264) has the molecular formula C21H23BrCl2N2O3 and a molecular weight of 502.24 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132680264
Molecular FormulaC21H23BrCl2N2O3
Molecular Weight502.24 g/mol
Exact Mass500.03
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C21H23BrCl2N2O3/c1-3-11-25-21(28)14(2)26(12-17-18(23)5-4-6-19(17)24)20(27)13-29-16-9-7-15(22)8-10-16/h4-10,14H,3,11-13H2,1-2H3,(H,25,28)
InChIKeyITMZXENPVDAARH-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

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 100510022
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100514268
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514713
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132721144
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132676613
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514676
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132682419
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132667214
2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671280
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100512244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132680264) is 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is ITMZXENPVDAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O3/c1-3-11-25-21(28)14(2)26(12-17-18(23)5-4-6-19(17)24)20(27)13-29-16-9-7-15(22)8-10-16/h4-10,14H,3,11-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)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-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132680264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).