N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C21H26ClN2O3+ — CID 8833785

About N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8833785) has the molecular formula C21H26ClN2O3+ and a molecular weight of 389.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
• PubChem CID: 8833785
• Molecular Formula: C21H26ClN2O3+
• Molecular Weight: 389.90 g/mol
• Exact Mass: 389.16
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
• SMILES: COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)NCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C21H25ClN2O3/c1-26-17-8-9-20(27-2)18(12-17)19-7-4-10-24(19)14-21(25)23-13-15-5-3-6-16(22)11-15/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1
• InChIKey: WXZFNXFFBOZMMZ-LJQANCHMSA-O
• XLogP: 2.39
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.90
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8833785) is N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)NCc2cccc(Cl)c2)c1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?

The InChIKey is WXZFNXFFBOZMMZ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H25ClN2O3/c1-26-17-8-9-20(27-2)18(12-17)19-7-4-10-24(19)14-21(25)23-13-15-5-3-6-16(22)11-15/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1.

What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?

N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 389.90 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8833785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).