N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide

C24H22N2O3 — CID 46084859

About N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide

N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide (PubChem CID 46084859) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide
• PubChem CID: 46084859
• Molecular Formula: C24H22N2O3
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.16
• IUPAC Name: N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide
• SMILES: CC(C)=CC(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1
• InChI: InChI=1S/C24H22N2O3/c1-16(2)14-24(27)25-19-9-6-17(7-10-19)20-4-3-5-21(26-20)18-8-11-22-23(15-18)29-13-12-28-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,27)
• InChIKey: RSXUTGZUXUYANX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide?

The IUPAC name of N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide (CID 46084859) is N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide.

What is the SMILES notation for N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide?

The canonical SMILES for N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1.

What is the InChIKey of N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide?

The InChIKey is RSXUTGZUXUYANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-16(2)14-24(27)25-19-9-6-17(7-10-19)20-4-3-5-21(26-20)18-8-11-22-23(15-18)29-13-12-28-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,27).

What are the key properties of N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide?

N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide has a molecular weight of 386.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 46084859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).