3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide

C24H21N3O2 — CID 109057385

IUPAC3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C24H21N3O2/c1-16(2)18-9-11-21(12-10-18)26-23(28)19-6-4-7-20(14-19)24(29)27-22-8-3-5-17(13-22)15-25/h3-14,16H,1-2H3,(H,26,28)(H,27,29)
InChIKeyVJSVJYXCECQVTL-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.19
Rot. Bonds5

About 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide

3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide (PubChem CID 109057385) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
PubChem CID109057385
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C24H21N3O2/c1-16(2)18-9-11-21(12-10-18)26-23(28)19-6-4-7-20(14-19)24(29)27-22-8-3-5-17(13-22)15-25/h3-14,16H,1-2H3,(H,26,28)(H,27,29)
InChIKeyVJSVJYXCECQVTL-UHFFFAOYSA-N
XLogP5.19
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
2-(3-cyanoanilino)-N-(4-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109267947
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
3-N-(3-chloro-4-fluorophenyl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057592
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
N-(3-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316121

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide (CID 109057385) is 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide is CC(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1.
What is the InChIKey of 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
The InChIKey is VJSVJYXCECQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16(2)18-9-11-21(12-10-18)26-23(28)19-6-4-7-20(14-19)24(29)27-22-8-3-5-17(13-22)15-25/h3-14,16H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide?
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide has a molecular weight of 383.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109057385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).