methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate

C15H23NO5 — CID 3245085

IUPACmethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC
InChIInChI=1S/C15H23NO5/c1-3-21-14-5-4-12(10-13(14)15(19)20-2)11-16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9,11H2,1-2H3
InChIKeyWXCWKMKSNGJMJE-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.66
Rot. Bonds9

About methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate

methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate (PubChem CID 3245085) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate
PubChem CID3245085
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC
InChIInChI=1S/C15H23NO5/c1-3-21-14-5-4-12(10-13(14)15(19)20-2)11-16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9,11H2,1-2H3
InChIKeyWXCWKMKSNGJMJE-UHFFFAOYSA-N
XLogP0.66
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate?
The IUPAC name of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate (CID 3245085) is methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate.
What is the SMILES notation for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate?
The canonical SMILES for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate is CCOc1ccc(CN(CCO)CCO)cc1C(=O)OC.
What is the InChIKey of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate?
The InChIKey is WXCWKMKSNGJMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-21-14-5-4-12(10-13(14)15(19)20-2)11-16(6-8-17)7-9-18/h4-5,10,17-18H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate?
methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate has a molecular weight of 297.35 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[bis(2-hydroxyethyl)amino]methyl]-2-ethoxybenzoate is sourced from PubChem (CID 3245085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).