3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide

C25H23N3O2 — CID 109057400

IUPAC3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)20-12-5-7-14-22(20)28-24(30)18-11-8-10-17(15-18)23(29)27-21-13-6-4-9-19(21)16-26/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyZLBOYHDXZNCKAE-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.36
Rot. Bonds4

About 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide

3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide (PubChem CID 109057400) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
PubChem CID109057400
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)20-12-5-7-14-22(20)28-24(30)18-11-8-10-17(15-18)23(29)27-21-13-6-4-9-19(21)16-26/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyZLBOYHDXZNCKAE-UHFFFAOYSA-N
XLogP5.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylphenyl)-4-cyanobenzamide
CID 7688668
2-(2-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268251
N-(2-tert-butylphenyl)-3-phenoxybenzamide
CID 7920156
1-N'-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108982236
N-(2-tert-butylphenyl)-3-propan-2-yloxybenzamide
CID 8779118
3-N-(2-cyanophenyl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056947
3-N-(2-cyanophenyl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109056342
3-N-(2-tert-butylphenyl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052583
N-(2-cyanophenyl)-3-propan-2-yloxybenzamide
CID 924558
methyl 3-[[3-[(2-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057734
N-(2-cyanophenyl)-3-phenoxybenzamide
CID 17167885
1-N-(2-cyanophenyl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057784

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide (CID 109057400) is 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide is CC(C)(C)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide?
The InChIKey is ZLBOYHDXZNCKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-25(2,3)20-12-5-7-14-22(20)28-24(30)18-11-8-10-17(15-18)23(29)27-21-13-6-4-9-19(21)16-26/h4-15H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide?
3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide has a molecular weight of 397.48 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).