N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide

C17H16BrFN2O2 — CID 108946335

IUPACN'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H16BrFN2O2/c1-11-6-7-15(13(18)8-11)21-17(23)9-16(22)20-10-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyXCTWGYTUFSSQQN-UHFFFAOYSA-N
MW379.23 g/mol
LogP3.54
Rot. Bonds5

About N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide

N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide (PubChem CID 108946335) has the molecular formula C17H16BrFN2O2 and a molecular weight of 379.23 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
PubChem CID108946335
Molecular FormulaC17H16BrFN2O2
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC NameN'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H16BrFN2O2/c1-11-6-7-15(13(18)8-11)21-17(23)9-16(22)20-10-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyXCTWGYTUFSSQQN-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide 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-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359
N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945667
N'-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945445
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742
N-(2-bromo-4-fluorophenyl)-2-(2-fluorophenyl)acetamide
CID 28938688
1-[(2-fluorophenyl)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108897572
N'-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945616
N-[(2-fluorophenyl)methyl]-N'-(2-hydroxy-4-methylphenyl)oxamide
CID 108531519
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
N-(2,5-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 2596673
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943932

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide (CID 108946335) is N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide is Cc1ccc(NC(=O)CC(=O)NCc2ccccc2F)c(Br)c1.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide?
The InChIKey is XCTWGYTUFSSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2/c1-11-6-7-15(13(18)8-11)21-17(23)9-16(22)20-10-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide?
N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide has a molecular weight of 379.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide is sourced from PubChem (CID 108946335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).