methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate

C21H27NO3 — CID 11013271

IUPACmethyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-22(14-6-9-21(23)24-2)15-16-25-20-12-10-19(11-13-20)17-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3
InChIKeyQDTNBSZEDPOPNU-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.54
Rot. Bonds10

About methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate

methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate (PubChem CID 11013271) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate
PubChem CID11013271
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-22(14-6-9-21(23)24-2)15-16-25-20-12-10-19(11-13-20)17-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3
InChIKeyQDTNBSZEDPOPNU-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate?
The IUPAC name of methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate (CID 11013271) is methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate is COC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate?
The InChIKey is QDTNBSZEDPOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-22(14-6-9-21(23)24-2)15-16-25-20-12-10-19(11-13-20)17-18-7-4-3-5-8-18/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3.
What are the key properties of methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate?
methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate has a molecular weight of 341.45 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-benzylphenoxy)ethyl-methylamino]butanoate is sourced from PubChem (CID 11013271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).