2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

C21H25N2O3+ — CID 9444706

About 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 9444706) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 9444706
• Molecular Formula: C21H25N2O3+
• Molecular Weight: 353.44 g/mol
• Exact Mass: 353.19
• IUPAC Name: 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O3/c1-15-5-2-3-6-17(15)22-21(24)14-23-10-4-7-18(23)16-8-9-19-20(13-16)26-12-11-25-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3,(H,22,24)/p+1/t18-/m1/s1
• InChIKey: DPTIZOBQMMDNOD-GOSISDBHSA-O
• XLogP: 2.12
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.44
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide (CID 9444706) is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is DPTIZOBQMMDNOD-GOSISDBHSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-15-5-2-3-6-17(15)22-21(24)14-23-10-4-7-18(23)16-8-9-19-20(13-16)26-12-11-25-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3,(H,22,24)/p+1/t18-/m1/s1.

What are the key properties of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide?

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 353.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 9444706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).