N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide

C17H16BrClN2O2 — CID 108955337

IUPACN-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide
SMILESCc1cc(C)c(NC(=O)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C17H16BrClN2O2/c1-10-7-11(2)17(14(19)8-10)21-16(23)9-15(22)20-13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyASTUSJPEEXKMPG-UHFFFAOYSA-N
MW395.68 g/mol
LogP4.69
Rot. Bonds4

About N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide

N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide (PubChem CID 108955337) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide
PubChem CID108955337
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC NameN-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide
SMILESCc1cc(C)c(NC(=O)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C17H16BrClN2O2/c1-10-7-11(2)17(14(19)8-10)21-16(23)9-15(22)20-13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyASTUSJPEEXKMPG-UHFFFAOYSA-N
XLogP4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-chloro-4,6-dimethylphenyl)-N-(3,4-difluorophenyl)propanediamide
CID 108955386
N'-(2-chloro-4,6-dimethylphenyl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955345
4-bromo-N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]benzamide
CID 112998260
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(4-acetamidophenyl)-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108954449
N-[4-(2-chloro-4,6-dimethylanilino)phenyl]propanamide
CID 112987182
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N'-(2-chloro-4,6-dimethylphenyl)-N-prop-2-enylpropanediamide
CID 108941280
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
N-(2-chloro-4,6-dimethylphenyl)-3-(4-methylanilino)propanamide
CID 109034461
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
N-(3-bromophenyl)-2-(2-chloro-4,6-dimethylanilino)acetamide
CID 109008766

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide (CID 108955337) is N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide is Cc1cc(C)c(NC(=O)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide?
The InChIKey is ASTUSJPEEXKMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-10-7-11(2)17(14(19)8-10)21-16(23)9-15(22)20-13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide?
N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide has a molecular weight of 395.68 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-(2-chloro-4,6-dimethylphenyl)propanediamide is sourced from PubChem (CID 108955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).