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

C25H24BrIN2O3 — CID 132636879

IUPAC2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H24BrIN2O3/c1-28-25(31)23(15-18-5-3-2-4-6-18)29(16-19-7-9-20(26)10-8-19)24(30)17-32-22-13-11-21(27)12-14-22/h2-14,23H,15-17H2,1H3,(H,28,31)
InChIKeyLEDWTZNBEZEELP-UHFFFAOYSA-N
MW607.29 g/mol
LogP4.82
Rot. Bonds9

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

2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132636879) has the molecular formula C25H24BrIN2O3 and a molecular weight of 607.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132636879
Molecular FormulaC25H24BrIN2O3
Molecular Weight607.29 g/mol
Exact Mass606.00
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C25H24BrIN2O3/c1-28-25(31)23(15-18-5-3-2-4-6-18)29(16-19-7-9-20(26)10-8-19)24(30)17-32-22-13-11-21(27)12-14-22/h2-14,23H,15-17H2,1H3,(H,28,31)
InChIKeyLEDWTZNBEZEELP-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132616942
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636878
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621595
(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665126
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620745
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132636879) is 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LEDWTZNBEZEELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrIN2O3/c1-28-25(31)23(15-18-5-3-2-4-6-18)29(16-19-7-9-20(26)10-8-19)24(30)17-32-22-13-11-21(27)12-14-22/h2-14,23H,15-17H2,1H3,(H,28,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 607.29 g/mol, XLogP of 4.82, 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-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).