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

C21H27N2O3S+ — CID 8799674

IUPAC2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-19(24)16-7-9-17(10-8-16)26-15-21(25)22-14-18(20-6-5-13-27-20)23-11-3-4-12-23/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyVOCNPSOFSKVYSZ-GOSISDBHSA-O
MW387.53 g/mol
LogP2.26
Rot. Bonds9

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

2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide (PubChem CID 8799674) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
PubChem CID8799674
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-19(24)16-7-9-17(10-8-16)26-15-21(25)22-14-18(20-6-5-13-27-20)23-11-3-4-12-23/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyVOCNPSOFSKVYSZ-GOSISDBHSA-O
XLogP2.26
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 9094162
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
CID 8799658
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 43003426
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 2087247
3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799365
N-[2-(methylamino)propyl]-2-(4-propanoylphenoxy)acetamide
CID 120828053
2-(4-ethylphenoxy)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7972555
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 8799066
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496544
N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 9220223
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 35345891
2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]acetamide
CID 9094142

Frequently Asked Questions

What is the IUPAC name of 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide (CID 8799674) is 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide is CCC(=O)c1ccc(OCC(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1.
What is the InChIKey of 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
The InChIKey is VOCNPSOFSKVYSZ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-2-19(24)16-7-9-17(10-8-16)26-15-21(25)22-14-18(20-6-5-13-27-20)23-11-3-4-12-23/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide?
2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide has a molecular weight of 387.53 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propanoylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 8799674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).