N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide

C18H19BrN2O2 — CID 108945667

IUPACN'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)CC(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C18H19BrN2O2/c1-12-4-3-5-14(8-12)11-20-17(22)10-18(23)21-16-7-6-13(2)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCTBSFOOXHRXTLL-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.71
Rot. Bonds5

About N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide

N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide (PubChem CID 108945667) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
PubChem CID108945667
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC NameN'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
SMILESCc1cccc(CNC(=O)CC(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C18H19BrN2O2/c1-12-4-3-5-14(8-12)11-20-17(22)10-18(23)21-16-7-6-13(2)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyCTBSFOOXHRXTLL-UHFFFAOYSA-N
XLogP3.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.71
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-fluorophenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945616
N'-(3,5-dimethylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945602
N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
CID 108946335
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742
N-[(3-methylphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108945642
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromophenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 47112206
N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943932
N-(2-bromo-4-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266537
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide (CID 108945667) is N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide is Cc1cccc(CNC(=O)CC(=O)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide?
The InChIKey is CTBSFOOXHRXTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12-4-3-5-14(8-12)11-20-17(22)10-18(23)21-16-7-6-13(2)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide?
N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide has a molecular weight of 375.27 g/mol, XLogP of 3.71, 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-[(3-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108945667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).