methyl 4-[2-(azepan-1-yl)ethoxy]benzoate

C16H23NO3 — CID 894674

IUPACmethyl 4-[2-(azepan-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)14-6-8-15(9-7-14)20-13-12-17-10-4-2-3-5-11-17/h6-9H,2-5,10-13H2,1H3
InChIKeyWMGYOGYXZVNZIU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.73
Rot. Bonds5

About methyl 4-[2-(azepan-1-yl)ethoxy]benzoate

methyl 4-[2-(azepan-1-yl)ethoxy]benzoate (PubChem CID 894674) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-[2-(azepan-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(azepan-1-yl)ethoxy]benzoate
PubChem CID894674
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-[2-(azepan-1-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)14-6-8-15(9-7-14)20-13-12-17-10-4-2-3-5-11-17/h6-9H,2-5,10-13H2,1H3
InChIKeyWMGYOGYXZVNZIU-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(azepan-1-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(azepan-1-yl)ethoxy]benzoate (CID 894674) is methyl 4-[2-(azepan-1-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(azepan-1-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(azepan-1-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[2-(azepan-1-yl)ethoxy]benzoate?
The InChIKey is WMGYOGYXZVNZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-16(18)14-6-8-15(9-7-14)20-13-12-17-10-4-2-3-5-11-17/h6-9H,2-5,10-13H2,1H3.
What are the key properties of methyl 4-[2-(azepan-1-yl)ethoxy]benzoate?
methyl 4-[2-(azepan-1-yl)ethoxy]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(azepan-1-yl)ethoxy]benzoate is sourced from PubChem (CID 894674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).