3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid

C20H30N2O3 — CID 46199365

IUPAC3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCCCCCCCCc1ccc(N2CCN(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-16-15-21(20(22)25)14-13-19(23)24/h9-12H,2-8,13-16H2,1H3,(H,23,24)
InChIKeyAIWHHHWZENRUGR-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.31
Rot. Bonds11

About 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid

3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 46199365) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
PubChem CID46199365
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCCCCCCCCc1ccc(N2CCN(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-16-15-21(20(22)25)14-13-19(23)24/h9-12H,2-8,13-16H2,1H3,(H,23,24)
InChIKeyAIWHHHWZENRUGR-UHFFFAOYSA-N
XLogP4.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid (CID 46199365) is 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid is CCCCCCCCc1ccc(N2CCN(CCC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid?
The InChIKey is AIWHHHWZENRUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)22-16-15-21(20(22)25)14-13-19(23)24/h9-12H,2-8,13-16H2,1H3,(H,23,24).
What are the key properties of 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid?
3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-octylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 46199365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).