1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone

C22H29N2O3+ — CID 9249482

About 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone (PubChem CID 9249482) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
• PubChem CID: 9249482
• Molecular Formula: C22H29N2O3+
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.22
• IUPAC Name: 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
• SMILES: Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1C[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C22H28N2O3/c1-16-12-19(20(25)14-23-10-6-3-7-11-23)17(2)24(16)13-18-15-26-21-8-4-5-9-22(21)27-18/h4-5,8-9,12,18H,3,6-7,10-11,13-15H2,1-2H3/p+1/t18-/m1/s1
• InChIKey: BAASGXKWICUXLD-GOSISDBHSA-O
• XLogP: 2.20
• TPSA: 44.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone?

The IUPAC name of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone (CID 9249482) is 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone.

What is the SMILES notation for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone?

The canonical SMILES for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone is Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1C[C@@H]1COc2ccccc2O1.

What is the InChIKey of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone?

The InChIKey is BAASGXKWICUXLD-GOSISDBHSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-16-12-19(20(25)14-23-10-6-3-7-11-23)17(2)24(16)13-18-15-26-21-8-4-5-9-22(21)27-18/h4-5,8-9,12,18H,3,6-7,10-11,13-15H2,1-2H3/p+1/t18-/m1/s1.

What are the key properties of 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone?

1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone has a molecular weight of 369.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone is sourced from PubChem (CID 9249482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).