6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C21H25Cl2N3O2 — CID 44569927

IUPAC6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C21H25Cl2N3O2/c1-13(2)16-10-20(26-19-4-3-15(22)9-18(19)23)24-12-17(16)21(27)25-11-14-5-7-28-8-6-14/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYIJJJJWZXATIQL-UHFFFAOYSA-N
MW422.36 g/mol
LogP5.41
Rot. Bonds6

About 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 44569927) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID44569927
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C21H25Cl2N3O2/c1-13(2)16-10-20(26-19-4-3-15(22)9-18(19)23)24-12-17(16)21(27)25-11-14-5-7-28-8-6-14/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYIJJJJWZXATIQL-UHFFFAOYSA-N
XLogP5.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 44569927) is 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is YIJJJJWZXATIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-13(2)16-10-20(26-19-4-3-15(22)9-18(19)23)24-12-17(16)21(27)25-11-14-5-7-28-8-6-14/h3-4,9-10,12-14H,5-8,11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 422.36 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 44569927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).