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

C25H24BrClN2O3 — CID 132621595

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H24BrClN2O3/c1-28-25(31)23(14-18-6-3-2-4-7-18)29(16-19-10-12-20(26)13-11-19)24(30)17-32-22-9-5-8-21(27)15-22/h2-13,15,23H,14,16-17H2,1H3,(H,28,31)
InChIKeyBDBHCKFMYHLYPX-UHFFFAOYSA-N
MW515.84 g/mol
LogP4.87
Rot. Bonds9

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

2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132621595) has the molecular formula C25H24BrClN2O3 and a molecular weight of 515.84 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132621595
Molecular FormulaC25H24BrClN2O3
Molecular Weight515.84 g/mol
Exact Mass514.07
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H24BrClN2O3/c1-28-25(31)23(14-18-6-3-2-4-7-18)29(16-19-10-12-20(26)13-11-19)24(30)17-32-22-9-5-8-21(27)15-22/h2-13,15,23H,14,16-17H2,1H3,(H,28,31)
InChIKeyBDBHCKFMYHLYPX-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-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665081
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259269
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527999
2-[[2-(3-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612947
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132611712
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132621595) is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BDBHCKFMYHLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O3/c1-28-25(31)23(14-18-6-3-2-4-7-18)29(16-19-10-12-20(26)13-11-19)24(30)17-32-22-9-5-8-21(27)15-22/h2-13,15,23H,14,16-17H2,1H3,(H,28,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-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-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132621595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).