[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate

C14H19NO5 — CID 135373180

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C14H19NO5/c1-3-4-14(18)20-9-13(17)15-8-10-5-6-11(16)12(7-10)19-2/h5-7,16H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyRYHDCUGEZXLPPG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.36
Rot. Bonds7

About [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate (PubChem CID 135373180) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate
PubChem CID135373180
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C14H19NO5/c1-3-4-14(18)20-9-13(17)15-8-10-5-6-11(16)12(7-10)19-2/h5-7,16H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyRYHDCUGEZXLPPG-UHFFFAOYSA-N
XLogP1.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate (CID 135373180) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate?
The InChIKey is RYHDCUGEZXLPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-4-14(18)20-9-13(17)15-8-10-5-6-11(16)12(7-10)19-2/h5-7,16H,3-4,8-9H2,1-2H3,(H,15,17).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate has a molecular weight of 281.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] butanoate is sourced from PubChem (CID 135373180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).