2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

C22H29N2O3+ — CID 8832040

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H28N2O3/c1-15-10-16(2)12-17(11-15)23-22(25)14-24-9-5-6-20(24)19-13-18(26-3)7-8-21(19)27-4/h7-8,10-13,20H,5-6,9,14H2,1-4H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyROKIYPGZOSRDKT-FQEVSTJZSA-O
MW369.49 g/mol
LogP2.68
Rot. Bonds6

About 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 8832040) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID8832040
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H28N2O3/c1-15-10-16(2)12-17(11-15)23-22(25)14-24-9-5-6-20(24)19-13-18(26-3)7-8-21(19)27-4/h7-8,10-13,20H,5-6,9,14H2,1-4H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyROKIYPGZOSRDKT-FQEVSTJZSA-O
XLogP2.68
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8835014
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8832856
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833850

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (CID 8832040) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide is COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is ROKIYPGZOSRDKT-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-15-10-16(2)12-17(11-15)23-22(25)14-24-9-5-6-20(24)19-13-18(26-3)7-8-21(19)27-4/h7-8,10-13,20H,5-6,9,14H2,1-4H3,(H,23,25)/p+1/t20-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 8832040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).