N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C22H28ClN2O3+ — CID 11933956

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-22(26)14-25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1
InChIKeyWSKXIVACTRQNGH-MGPUTAFESA-O
MW403.93 g/mol
LogP2.95
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 11933956) has the molecular formula C22H28ClN2O3+ and a molecular weight of 403.93 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID11933956
Molecular FormulaC22H28ClN2O3+
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-22(26)14-25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1
InChIKeyWSKXIVACTRQNGH-MGPUTAFESA-O
XLogP2.95
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785
N-[1-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 43874167
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
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-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 11933956) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is WSKXIVACTRQNGH-MGPUTAFESA-O. The full InChI is InChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-22(26)14-25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,24,26)/p+1/t15-,20+/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 403.93 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).