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

C21H27NO4 — CID 22686314

IUPAC3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccccc2)cc1OCCCN(C)C
InChIInChI=1S/C21H27NO4/c1-22(2)12-7-13-26-20-15-16(10-11-19(20)25-3)14-18(21(23)24)17-8-5-4-6-9-17/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,23,24)
InChIKeyPZPUCYNIVBSSDF-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.44
Rot. Bonds10

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

3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid (PubChem CID 22686314) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
PubChem CID22686314
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccccc2)cc1OCCCN(C)C
InChIInChI=1S/C21H27NO4/c1-22(2)12-7-13-26-20-15-16(10-11-19(20)25-3)14-18(21(23)24)17-8-5-4-6-9-17/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,23,24)
InChIKeyPZPUCYNIVBSSDF-UHFFFAOYSA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenylpropanoic acid
CID 22682030
3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]-2-thiophen-2-ylpropanoic acid
CID 22681229
3-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20988635
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid (CID 22686314) is 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid is COc1ccc(CC(C(=O)O)c2ccccc2)cc1OCCCN(C)C.
What is the InChIKey of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid?
The InChIKey is PZPUCYNIVBSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22(2)12-7-13-26-20-15-16(10-11-19(20)25-3)14-18(21(23)24)17-8-5-4-6-9-17/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid?
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 22686314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).