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

C22H29NO3 — CID 11824423

IUPACethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate
SMILESCCOC(=O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-2-25-22(24)14-16-23-15-6-7-17-26-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13,23H,2,6-7,14-18H2,1H3
InChIKeyJZDRWCGZKHXRHS-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.98
Rot. Bonds12

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

ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate (PubChem CID 11824423) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate
PubChem CID11824423
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate
SMILESCCOC(=O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-2-25-22(24)14-16-23-15-6-7-17-26-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13,23H,2,6-7,14-18H2,1H3
InChIKeyJZDRWCGZKHXRHS-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.98
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-[4-(4-benzylphenoxy)butylamino]propanoate?
The IUPAC name of ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate (CID 11824423) is ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate?
The canonical SMILES for ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate is CCOC(=O)CCNCCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate?
The InChIKey is JZDRWCGZKHXRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-25-22(24)14-16-23-15-6-7-17-26-21-12-10-20(11-13-21)18-19-8-4-3-5-9-19/h3-5,8-13,23H,2,6-7,14-18H2,1H3.
What are the key properties of ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate?
ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate has a molecular weight of 355.48 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-benzylphenoxy)butylamino]propanoate is sourced from PubChem (CID 11824423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).