ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate

C21H27NO3 — CID 11002353

IUPACethyl 2-[4-(4-benzylphenoxy)butylamino]acetate
SMILESCCOC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-24-21(23)17-22-14-6-7-15-25-20-12-10-19(11-13-20)16-18-8-4-3-5-9-18/h3-5,8-13,22H,2,6-7,14-17H2,1H3
InChIKeyHRPQBRHASJDGSW-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.59
Rot. Bonds11

About ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate

ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate (PubChem CID 11002353) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-benzylphenoxy)butylamino]acetate
PubChem CID11002353
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nameethyl 2-[4-(4-benzylphenoxy)butylamino]acetate
SMILESCCOC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-24-21(23)17-22-14-6-7-15-25-20-12-10-19(11-13-20)16-18-8-4-3-5-9-18/h3-5,8-13,22H,2,6-7,14-17H2,1H3
InChIKeyHRPQBRHASJDGSW-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 2-[4-(4-benzylphenoxy)butylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate (CID 11002353) is ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate is CCOC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate?
The InChIKey is HRPQBRHASJDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-24-21(23)17-22-14-6-7-15-25-20-12-10-19(11-13-20)16-18-8-4-3-5-9-18/h3-5,8-13,22H,2,6-7,14-17H2,1H3.
What are the key properties of ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate?
ethyl 2-[4-(4-benzylphenoxy)butylamino]acetate 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 2-[4-(4-benzylphenoxy)butylamino]acetate is sourced from PubChem (CID 11002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).