N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide

C20H21N3O2 — CID 108954616

IUPACN-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H21N3O2/c1-13(2)17-6-4-5-14(3)20(17)23-19(25)11-18(24)22-16-9-7-15(12-21)8-10-16/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyFOEKDPOWTKAPNY-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.96
Rot. Bonds5

About N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide

N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide (PubChem CID 108954616) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
PubChem CID108954616
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
SMILESCc1cccc(C(C)C)c1NC(=O)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H21N3O2/c1-13(2)17-6-4-5-14(3)20(17)23-19(25)11-18(24)22-16-9-7-15(12-21)8-10-16/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyFOEKDPOWTKAPNY-UHFFFAOYSA-N
XLogP3.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.96
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

2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
2-[4-(4-cyanophenyl)phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 26218567
N-(3-acetamidophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954586
N-(3,5-dichlorophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108954608
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
1-(4-cyanophenyl)-3-(2,6-dimethylphenyl)urea
CID 3285930
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390
2-(N-acetyl-3-cyanoanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113180931
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
N-(2-methyl-6-propan-2-ylphenyl)-2-(propylamino)acetamide
CID 60648439

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The IUPAC name of N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide (CID 108954616) is N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The canonical SMILES for N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide is Cc1cccc(C(C)C)c1NC(=O)CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
The InChIKey is FOEKDPOWTKAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13(2)17-6-4-5-14(3)20(17)23-19(25)11-18(24)22-16-9-7-15(12-21)8-10-16/h4-10,13H,11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide?
N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide has a molecular weight of 335.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide is sourced from PubChem (CID 108954616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).