N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide

C21H23F3N2O2 — CID 108963299

IUPACN-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-4-26(14-15-10-6-5-7-11-15)19(28)20(2,3)18(27)25-17-13-9-8-12-16(17)21(22,23)24/h5-13H,4,14H2,1-3H3,(H,25,27)
InChIKeyWLWGHXJIUHOWNQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.72
Rot. Bonds6

About N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide

N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide (PubChem CID 108963299) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
PubChem CID108963299
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-4-26(14-15-10-6-5-7-11-15)19(28)20(2,3)18(27)25-17-13-9-8-12-16(17)21(22,23)24/h5-13H,4,14H2,1-3H3,(H,25,27)
InChIKeyWLWGHXJIUHOWNQ-UHFFFAOYSA-N
XLogP4.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108963266
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108963306
N-benzyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108961605
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
N-benzyl-N-ethyl-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108963293
3-[acetyl(benzyl)amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113118316
N-benzyl-N-ethyl-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963223
N-benzyl-N-ethyl-4-[2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109212553
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108962615
N,4-diethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9095226
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668
N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108968156

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide (CID 108963299) is N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide is CCN(Cc1ccccc1)C(=O)C(C)(C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is WLWGHXJIUHOWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-4-26(14-15-10-6-5-7-11-15)19(28)20(2,3)18(27)25-17-13-9-8-12-16(17)21(22,23)24/h5-13H,4,14H2,1-3H3,(H,25,27).
What are the key properties of N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 392.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 108963299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).