3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide

C17H16ClN3O — CID 90093015

IUPAC3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
SMILESC#CC(C)(C)NC(=O)c1ccncc1Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O/c1-4-17(2,3)21-16(22)14-9-10-19-11-15(14)20-13-7-5-12(18)6-8-13/h1,5-11,20H,2-3H3,(H,21,22)
InChIKeyVIBUSLSBXWVLJN-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide

3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide (PubChem CID 90093015) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
PubChem CID90093015
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
SMILESC#CC(C)(C)NC(=O)c1ccncc1Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O/c1-4-17(2,3)21-16(22)14-9-10-19-11-15(14)20-13-7-5-12(18)6-8-13/h1,5-11,20H,2-3H3,(H,21,22)
InChIKeyVIBUSLSBXWVLJN-UHFFFAOYSA-N
XLogP3.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide (CID 90093015) is 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide is C#CC(C)(C)NC(=O)c1ccncc1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
The InChIKey is VIBUSLSBXWVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-4-17(2,3)21-16(22)14-9-10-19-11-15(14)20-13-7-5-12(18)6-8-13/h1,5-11,20H,2-3H3,(H,21,22).
What are the key properties of 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide?
3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90093015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).