2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C25H24BrClN2O3 — CID 132621594

IUPAC2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C25H24BrClN2O3/c1-28-25(31)22(15-18-7-3-2-4-8-18)29(16-19-11-13-20(26)14-12-19)24(30)17-32-23-10-6-5-9-21(23)27/h2-14,22H,15-17H2,1H3,(H,28,31)
InChIKeyJQWWBNGOLILBHG-UHFFFAOYSA-N
MW515.84 g/mol
LogP4.87
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132621594) has the molecular formula C25H24BrClN2O3 and a molecular weight of 515.84 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132621594
Molecular FormulaC25H24BrClN2O3
Molecular Weight515.84 g/mol
Exact Mass514.07
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C25H24BrClN2O3/c1-28-25(31)22(15-18-7-3-2-4-8-18)29(16-19-11-13-20(26)14-12-19)24(30)17-32-23-10-6-5-9-21(23)27/h2-14,22H,15-17H2,1H3,(H,28,31)
InChIKeyJQWWBNGOLILBHG-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689334
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621595
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636879
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630546
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132621594) is 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JQWWBNGOLILBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O3/c1-28-25(31)22(15-18-7-3-2-4-8-18)29(16-19-11-13-20(26)14-12-19)24(30)17-32-23-10-6-5-9-21(23)27/h2-14,22H,15-17H2,1H3,(H,28,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 515.84 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).