N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide

C22H25N3O2 — CID 108968687

IUPACN-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H25N3O2/c1-21(2,3)16-10-12-17(13-11-16)24-19(26)22(4,5)20(27)25-18-9-7-6-8-15(18)14-23/h6-13H,1-5H3,(H,24,26)(H,25,27)
InChIKeyZGGBWLVAKAFHRY-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.46
Rot. Bonds4

About N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide

N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide (PubChem CID 108968687) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
PubChem CID108968687
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H25N3O2/c1-21(2,3)16-10-12-17(13-11-16)24-19(26)22(4,5)20(27)25-18-9-7-6-8-15(18)14-23/h6-13H,1-5H3,(H,24,26)(H,25,27)
InChIKeyZGGBWLVAKAFHRY-UHFFFAOYSA-N
XLogP4.46
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
N-(2-cyanophenyl)-2,2-dimethyl-N'-(4-piperidin-1-ylphenyl)propanediamide
CID 108969928
N-(2-cyanophenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967421
N-(2-cyanophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969671
N-(3-chloro-4-fluorophenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969217
N-(3-chloro-4-methoxyphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969258
N-(2-cyanophenyl)-N'-(2,4-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970103
N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968904
2-(4-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268313
2-N-(4-tert-butylphenyl)-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109092586
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
(E)-3-(4-tert-butylphenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 17164885

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide (CID 108968687) is N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide is CC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide?
The InChIKey is ZGGBWLVAKAFHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-21(2,3)16-10-12-17(13-11-16)24-19(26)22(4,5)20(27)25-18-9-7-6-8-15(18)14-23/h6-13H,1-5H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide?
N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide has a molecular weight of 363.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108968687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).