ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate

C22H29NO3 — CID 11089570

IUPACethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate
SMILESCCOC(=O)CNCCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-2-25-22(24)18-23-15-7-4-8-16-26-21-13-11-20(12-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-14,23H,2,4,7-8,15-18H2,1H3
InChIKeyAIFRQNWBMBVYGS-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.98
Rot. Bonds12

About ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate

ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate (PubChem CID 11089570) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate
PubChem CID11089570
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate
SMILESCCOC(=O)CNCCCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-2-25-22(24)18-23-15-7-4-8-16-26-21-13-11-20(12-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-14,23H,2,4,7-8,15-18H2,1H3
InChIKeyAIFRQNWBMBVYGS-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 2-[5-(4-benzylphenoxy)pentylamino]acetate?
The IUPAC name of ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate (CID 11089570) is ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate.
What is the SMILES notation for ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate?
The canonical SMILES for ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate is CCOC(=O)CNCCCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate?
The InChIKey is AIFRQNWBMBVYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-25-22(24)18-23-15-7-4-8-16-26-21-13-11-20(12-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-14,23H,2,4,7-8,15-18H2,1H3.
What are the key properties of ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate?
ethyl 2-[5-(4-benzylphenoxy)pentylamino]acetate 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 2-[5-(4-benzylphenoxy)pentylamino]acetate is sourced from PubChem (CID 11089570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).