3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate

C20H25NO3 — CID 71772315

IUPAC3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate
SMILESC[NH+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-]
InChIInChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKeyHSXNVULMYZGNGF-UHFFFAOYSA-N
MW327.42 g/mol
LogP0.70
Rot. Bonds10

About 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate

3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate (PubChem CID 71772315) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate
PubChem CID71772315
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate
SMILESC[NH+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-]
InChIInChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKeyHSXNVULMYZGNGF-UHFFFAOYSA-N
XLogP0.70
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylphenoxy)propyl-methylazaniumyl]propanoate?
The IUPAC name of 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate (CID 71772315) is 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate.
What is the SMILES notation for 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate?
The canonical SMILES for 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate is C[NH+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[O-].
What is the InChIKey of 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate?
The InChIKey is HSXNVULMYZGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23).
What are the key properties of 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate?
3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate has a molecular weight of 327.42 g/mol, XLogP of 0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylphenoxy)propyl-methylazaniumyl]propanoate is sourced from PubChem (CID 71772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).