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

C22H29N2O3+ — CID 11933833

IUPAC2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-16(17-8-5-4-6-9-17)23-22(25)15-24-13-7-10-20(24)19-14-18(26-2)11-12-21(19)27-3/h4-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-3H3,(H,23,25)/p+1/t16-,20+/m0/s1
InChIKeyALPMVARFXLZYFH-OXJNMPFZSA-O
MW369.49 g/mol
LogP2.30
Rot. Bonds7

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

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 11933833) has the molecular formula C22H29N2O3+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID11933833
Molecular FormulaC22H29N2O3+
Molecular Weight369.49 g/mol
Exact Mass369.22
IUPAC Name2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C22H28N2O3/c1-16(17-8-5-4-6-9-17)23-22(25)15-24-13-7-10-20(24)19-14-18(26-2)11-12-21(19)27-3/h4-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-3H3,(H,23,25)/p+1/t16-,20+/m0/s1
InChIKeyALPMVARFXLZYFH-OXJNMPFZSA-O
XLogP2.30
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11933956
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
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
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8832655
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 11933833) is 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is ALPMVARFXLZYFH-OXJNMPFZSA-O. The full InChI is InChI=1S/C22H28N2O3/c1-16(17-8-5-4-6-9-17)23-22(25)15-24-13-7-10-20(24)19-14-18(26-2)11-12-21(19)27-3/h4-6,8-9,11-12,14,16,20H,7,10,13,15H2,1-3H3,(H,23,25)/p+1/t16-,20+/m0/s1.
What are the key properties of 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 11933833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).