N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide

C19H20N2O — CID 45272146

IUPACN-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIInChI=1S/C19H20N2O/c1-15(2)12-13-20-19(22)17-9-11-18(21-14-17)10-8-16-6-4-3-5-7-16/h3-7,9,11,14-15H,12-13H2,1-2H3,(H,20,22)
InChIKeyKZDMXBBHQXWFSQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.26
Rot. Bonds4

About N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide

N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide (PubChem CID 45272146) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide
PubChem CID45272146
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC NameN-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIInChI=1S/C19H20N2O/c1-15(2)12-13-20-19(22)17-9-11-18(21-14-17)10-8-16-6-4-3-5-7-16/h3-7,9,11,14-15H,12-13H2,1-2H3,(H,20,22)
InChIKeyKZDMXBBHQXWFSQ-UHFFFAOYSA-N
XLogP3.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.26
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 N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide (CID 45272146) is N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide is CC(C)CCNC(=O)c1ccc(C#Cc2ccccc2)nc1.
What is the InChIKey of N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide?
The InChIKey is KZDMXBBHQXWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-15(2)12-13-20-19(22)17-9-11-18(21-14-17)10-8-16-6-4-3-5-7-16/h3-7,9,11,14-15H,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide?
N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-(2-phenylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 45272146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).