4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

C22H27Cl2N3O2 — CID 25181419

IUPAC4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H27Cl2N3O2/c1-22(2,3)17-11-20(27-19-5-4-15(23)10-18(19)24)25-13-16(17)21(28)26-12-14-6-8-29-9-7-14/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLIKKKFAHHSRGPP-UHFFFAOYSA-N
MW436.38 g/mol
LogP5.59
Rot. Bonds5

About 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 25181419) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
PubChem CID25181419
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H27Cl2N3O2/c1-22(2,3)17-11-20(27-19-5-4-15(23)10-18(19)24)25-13-16(17)21(28)26-12-14-6-8-29-9-7-14/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLIKKKFAHHSRGPP-UHFFFAOYSA-N
XLogP5.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (CID 25181419) is 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is LIKKKFAHHSRGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-22(2,3)17-11-20(27-19-5-4-15(23)10-18(19)24)25-13-16(17)21(28)26-12-14-6-8-29-9-7-14/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 25181419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).