3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide

C18H16Cl4N2O3 — CID 16563490

About 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide (PubChem CID 16563490) has the molecular formula C18H16Cl4N2O3 and a molecular weight of 450.15 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide
• PubChem CID: 16563490
• Molecular Formula: C18H16Cl4N2O3
• Molecular Weight: 450.15 g/mol
• Exact Mass: 447.99
• IUPAC Name: 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H16Cl4N2O3/c1-8(2)15(9-3-4-10-11(7-9)27-6-5-26-10)24-18(25)16-13(20)12(19)14(21)17(22)23-16/h3-4,7-8,15H,5-6H2,1-2H3,(H,24,25)
• InChIKey: DYWTUUKPEYPKJE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.15
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide?

The IUPAC name of 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide (CID 16563490) is 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide.

What is the SMILES notation for 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide?

The canonical SMILES for 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide is CC(C)C(NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc2c(c1)OCCO2.

What is the InChIKey of 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide?

The InChIKey is DYWTUUKPEYPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N2O3/c1-8(2)15(9-3-4-10-11(7-9)27-6-5-26-10)24-18(25)16-13(20)12(19)14(21)17(22)23-16/h3-4,7-8,15H,5-6H2,1-2H3,(H,24,25).

What are the key properties of 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide?

3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide has a molecular weight of 450.15 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide is sourced from PubChem (CID 16563490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).