3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid

C19H25NO4S — CID 22681229

IUPAC3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
SMILESCOc1cc(CC(C(=O)O)c2cccs2)ccc1OCCCN(C)C
InChIInChI=1S/C19H25NO4S/c1-20(2)9-5-10-24-16-8-7-14(13-17(16)23-3)12-15(19(21)22)18-6-4-11-25-18/h4,6-8,11,13,15H,5,9-10,12H2,1-3H3,(H,21,22)
InChIKeyXWTVLXPMVCELBP-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.50
Rot. Bonds10

About 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid

3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 22681229) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID22681229
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
SMILESCOc1cc(CC(C(=O)O)c2cccs2)ccc1OCCCN(C)C
InChIInChI=1S/C19H25NO4S/c1-20(2)9-5-10-24-16-8-7-14(13-17(16)23-3)12-15(19(21)22)18-6-4-11-25-18/h4,6-8,11,13,15H,5,9-10,12H2,1-3H3,(H,21,22)
InChIKeyXWTVLXPMVCELBP-UHFFFAOYSA-N
XLogP3.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-(3-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22681173
3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20994023
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenylpropanoic acid
CID 22682030
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051
3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20988635
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid (CID 22681229) is 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid is COc1cc(CC(C(=O)O)c2cccs2)ccc1OCCCN(C)C.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is XWTVLXPMVCELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-20(2)9-5-10-24-16-8-7-14(13-17(16)23-3)12-15(19(21)22)18-6-4-11-25-18/h4,6-8,11,13,15H,5,9-10,12H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid?
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 363.48 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22681229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).