2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide

C24H22N2O — CID 141432579

IUPAC2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide
SMILESCC(C)(C)C#Cc1ccc(-c2ccccc2-c2ncccc2C(N)=O)cc1
InChIInChI=1S/C24H22N2O/c1-24(2,3)15-14-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-21(23(25)27)9-6-16-26-22/h4-13,16H,1-3H3,(H2,25,27)
InChIKeyZSGSCDMUMQXRGY-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.91
Rot. Bonds3

About 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide

2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide (PubChem CID 141432579) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide
PubChem CID141432579
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide
SMILESCC(C)(C)C#Cc1ccc(-c2ccccc2-c2ncccc2C(N)=O)cc1
InChIInChI=1S/C24H22N2O/c1-24(2,3)15-14-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-21(23(25)27)9-6-16-26-22/h4-13,16H,1-3H3,(H2,25,27)
InChIKeyZSGSCDMUMQXRGY-UHFFFAOYSA-N
XLogP4.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide (CID 141432579) is 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide is CC(C)(C)C#Cc1ccc(-c2ccccc2-c2ncccc2C(N)=O)cc1.
What is the InChIKey of 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide?
The InChIKey is ZSGSCDMUMQXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-24(2,3)15-14-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-21(23(25)27)9-6-16-26-22/h4-13,16H,1-3H3,(H2,25,27).
What are the key properties of 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide?
2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,3-dimethylbut-1-ynyl)phenyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 141432579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).