ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate

C15H23NO5 — CID 142882125

IUPACethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1c(NC)cc(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-6-21-13(17)8-7-10-11(16-2)9-12(18-3)15(20-5)14(10)19-4/h9,16H,6-8H2,1-5H3
InChIKeyHHRJMMIYILXSGF-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.25
Rot. Bonds8

About ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate

ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate (PubChem CID 142882125) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate
PubChem CID142882125
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1c(NC)cc(OC)c(OC)c1OC
InChIInChI=1S/C15H23NO5/c1-6-21-13(17)8-7-10-11(16-2)9-12(18-3)15(20-5)14(10)19-4/h9,16H,6-8H2,1-5H3
InChIKeyHHRJMMIYILXSGF-UHFFFAOYSA-N
XLogP2.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
ethyl 3-(2-methoxy-4,6-dimethylphenyl)propanoate
CID 106681194
ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
CID 45271515
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
CID 15890569
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
ethyl 3-[2,6-dimethoxy-4-(2-methylbutan-2-yl)phenyl]propanoate
CID 59859864
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
ethyl 3-(3-amino-4-ethoxy-5-methoxyphenyl)propanoate
CID 143526710
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
ethyl 4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoate
CID 28538834
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate (CID 142882125) is ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate is CCOC(=O)CCc1c(NC)cc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate?
The InChIKey is HHRJMMIYILXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-21-13(17)8-7-10-11(16-2)9-12(18-3)15(20-5)14(10)19-4/h9,16H,6-8H2,1-5H3.
What are the key properties of ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate?
ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate has a molecular weight of 297.35 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3,4-trimethoxy-6-(methylamino)phenyl]propanoate is sourced from PubChem (CID 142882125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).