N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide

C18H17ClN2O — CID 59811252

IUPACN-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H17ClN2O/c1-18(2,3)11-10-15-7-4-13(12-20-15)17(22)21-16-8-5-14(19)6-9-16/h4-9,12H,1-3H3,(H,21,22)
InChIKeyIVLMSEDBEMFTHR-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.38
Rot. Bonds2

About N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide

N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide (PubChem CID 59811252) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide
PubChem CID59811252
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC NameN-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide
SMILESCC(C)(C)C#Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H17ClN2O/c1-18(2,3)11-10-15-7-4-13(12-20-15)17(22)21-16-8-5-14(19)6-9-16/h4-9,12H,1-3H3,(H,21,22)
InChIKeyIVLMSEDBEMFTHR-UHFFFAOYSA-N
XLogP4.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.38
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

6-(3,3-dimethylbut-1-ynyl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11544749
6-(3,3-dimethylbut-1-ynyl)-N-(3-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 59811370
2-(tert-butylamino)-N-(4-chlorophenyl)pyrimidine-5-carboxamide
CID 109262998
N-(4-tert-butylphenyl)-2-(4-chloroanilino)pyrimidine-5-carboxamide
CID 109268262
N-(4-acetamidophenyl)-6-[(4-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156954
N-(4-chlorophenyl)-6-methylpyridine-3-carboxamide;methylsulfanylethane;propane
CID 143393638
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
N-(4-chlorophenyl)-6-(phenoxymethyl)pyridine-3-carboxamide
CID 58533794
6-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 53002958
6-[(2R)-butan-2-yl]sulfonyl-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 1486253
N-(4-chlorophenyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156139
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide (CID 59811252) is N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide is CC(C)(C)C#Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide?
The InChIKey is IVLMSEDBEMFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-18(2,3)11-10-15-7-4-13(12-20-15)17(22)21-16-8-5-14(19)6-9-16/h4-9,12H,1-3H3,(H,21,22).
What are the key properties of N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide?
N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide has a molecular weight of 312.80 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide is sourced from PubChem (CID 59811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).