2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide

C21H23BrCl2N2O2 — CID 132617552

IUPAC2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23BrCl2N2O2/c1-3-10-25-21(28)14(2)26(13-15-6-4-7-16(22)11-15)20(27)12-17-18(23)8-5-9-19(17)24/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)
InChIKeyVLSGRTLONPOPDI-UHFFFAOYSA-N
MW486.24 g/mol
LogP5.24
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide (PubChem CID 132617552) has the molecular formula C21H23BrCl2N2O2 and a molecular weight of 486.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
PubChem CID132617552
Molecular FormulaC21H23BrCl2N2O2
Molecular Weight486.24 g/mol
Exact Mass484.03
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23BrCl2N2O2/c1-3-10-25-21(28)14(2)26(13-15-6-4-7-16(22)11-15)20(27)12-17-18(23)8-5-9-19(17)24/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)
InChIKeyVLSGRTLONPOPDI-UHFFFAOYSA-N
XLogP5.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.24
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509856
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132671189
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731098
2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
CID 133152030
N-[(3-bromophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-3,3-diphenylpropanamide
CID 132620263
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516266
N-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132718466
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132628413
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100645054
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 100515175
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565439

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide (CID 132617552) is 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide?
The InChIKey is VLSGRTLONPOPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O2/c1-3-10-25-21(28)14(2)26(13-15-6-4-7-16(22)11-15)20(27)12-17-18(23)8-5-9-19(17)24/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide has a molecular weight of 486.24 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132617552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).