N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide

C25H33N3O4 — CID 55849913

About N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide

N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 55849913) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
• PubChem CID: 55849913
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
• SMILES: Cc1cc(C(=O)CN2CCC(NC(=O)C(C)C)CC2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H33N3O4/c1-16(2)25(30)26-19-7-9-27(10-8-19)15-22(29)21-13-17(3)28(18(21)4)20-5-6-23-24(14-20)32-12-11-31-23/h5-6,13-14,16,19H,7-12,15H2,1-4H3,(H,26,30)
• InChIKey: MNUPLFFVNZTJJY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide (CID 55849913) is N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide is Cc1cc(C(=O)CN2CCC(NC(=O)C(C)C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide?

The InChIKey is MNUPLFFVNZTJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-16(2)25(30)26-19-7-9-27(10-8-19)15-22(29)21-13-17(3)28(18(21)4)20-5-6-23-24(14-20)32-12-11-31-23/h5-6,13-14,16,19H,7-12,15H2,1-4H3,(H,26,30).

What are the key properties of N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide?

N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 439.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 55849913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).