N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide

C24H22N2O — CID 168817074

IUPACN-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C#Cc3ccccn3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-24(2,3)20-11-14-22(15-12-20)26-23(27)19-8-6-7-18(17-19)10-13-21-9-4-5-16-25-21/h4-9,11-12,14-17H,1-3H3,(H,26,27)
InChIKeyUGMKZPVRJUHUTB-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.03
Rot. Bonds2

About N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide

N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 168817074) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
PubChem CID168817074
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC NameN-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cccc(C#Cc3ccccn3)c2)cc1
InChIInChI=1S/C24H22N2O/c1-24(2,3)20-11-14-22(15-12-20)26-23(27)19-8-6-7-18(17-19)10-13-21-9-4-5-16-25-21/h4-9,11-12,14-17H,1-3H3,(H,26,27)
InChIKeyUGMKZPVRJUHUTB-UHFFFAOYSA-N
XLogP5.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
3-(2-pyridin-2-ylethynyl)-N-[4-(1,2-thiazolidin-2-yl)phenyl]benzamide
CID 170014783
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
N-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171748
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
N-(4-tert-butylphenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109177184
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 134053136

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide (CID 168817074) is N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide is CC(C)(C)c1ccc(NC(=O)c2cccc(C#Cc3ccccn3)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide?
The InChIKey is UGMKZPVRJUHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-24(2,3)20-11-14-22(15-12-20)26-23(27)19-8-6-7-18(17-19)10-13-21-9-4-5-16-25-21/h4-9,11-12,14-17H,1-3H3,(H,26,27).
What are the key properties of N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide?
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 354.45 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 168817074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).