2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide

C19H24ClN2O2S+ — CID 8799658

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)ccc1Cl
InChIInChI=1S/C19H23ClN2O2S/c1-14-11-15(6-7-16(14)20)24-13-19(23)21-12-17(18-5-4-10-25-18)22-8-2-3-9-22/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyTYKWAYOKCLNDDI-QGZVFWFLSA-O
MW379.93 g/mol
LogP2.62
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide (PubChem CID 8799658) has the molecular formula C19H24ClN2O2S+ and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
PubChem CID8799658
Molecular FormulaC19H24ClN2O2S+
Molecular Weight379.93 g/mol
Exact Mass379.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
SMILESCc1cc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)ccc1Cl
InChIInChI=1S/C19H23ClN2O2S/c1-14-11-15(6-7-16(14)20)24-13-19(23)21-12-17(18-5-4-10-25-18)22-8-2-3-9-22/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyTYKWAYOKCLNDDI-QGZVFWFLSA-O
XLogP2.62
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
CID 8799674
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 2087247
2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 9094142
2-(4-chloro-3-methylphenoxy)-N-(2-hydroxybutyl)acetamide
CID 66937964
N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 9094162
2-(3,4-dimethylphenoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 35043731
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799085
2-(4-chloro-3-methylphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7794665
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 35042194
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273558
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799365

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide (CID 8799658) is 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide is Cc1cc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The InChIKey is TYKWAYOKCLNDDI-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H23ClN2O2S/c1-14-11-15(6-7-16(14)20)24-13-19(23)21-12-17(18-5-4-10-25-18)22-8-2-3-9-22/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3,(H,21,23)/p+1/t17-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide has a molecular weight of 379.93 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 8799658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).