3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid

C13H17NO4 — CID 28760119

IUPAC3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
SMILESCOCCNC(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-18-9-8-14-13(17)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyWDQAEZIBTRKMSN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds7

About 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid

3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid (PubChem CID 28760119) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
PubChem CID28760119
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
SMILESCOCCNC(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-18-9-8-14-13(17)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyWDQAEZIBTRKMSN-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
4-N-tert-butyl-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 47437380
3-(4-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 70870353
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
N,N'-bis[4-(2-methoxyethylcarbamoyl)phenyl]hexanediamide
CID 17218594
1-N-(2-methoxyethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109045098

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid (CID 28760119) is 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid is COCCNC(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid?
The InChIKey is WDQAEZIBTRKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-9-8-14-13(17)11-5-2-10(3-6-11)4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid?
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 28760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).