ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate

C21H27NO3 — CID 10871570

IUPACethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate
SMILESCCOC(=O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-24-21(23)13-15-22-14-6-16-25-20-11-9-19(10-12-20)17-18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-17H2,1H3
InChIKeySXIVPFHAQYQFMO-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.59
Rot. Bonds11

About ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate

ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate (PubChem CID 10871570) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate
PubChem CID10871570
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nameethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate
SMILESCCOC(=O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-24-21(23)13-15-22-14-6-16-25-20-11-9-19(10-12-20)17-18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-17H2,1H3
InChIKeySXIVPFHAQYQFMO-UHFFFAOYSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate?
The IUPAC name of ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate (CID 10871570) is ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate is CCOC(=O)CCNCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate?
The InChIKey is SXIVPFHAQYQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-24-21(23)13-15-22-14-6-16-25-20-11-9-19(10-12-20)17-18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-17H2,1H3.
What are the key properties of ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate?
ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate has a molecular weight of 341.45 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-benzylphenoxy)propylamino]propanoate is sourced from PubChem (CID 10871570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).