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

C20H31NO5 — CID 135373178

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C20H31NO5/c1-3-4-5-6-7-8-9-10-20(24)26-15-19(23)21-14-16-11-12-17(22)18(13-16)25-2/h11-13,22H,3-10,14-15H2,1-2H3,(H,21,23)
InChIKeyAUKMYSFMGMRGAT-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.70
Rot. Bonds13

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

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate (PubChem CID 135373178) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate
PubChem CID135373178
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C20H31NO5/c1-3-4-5-6-7-8-9-10-20(24)26-15-19(23)21-14-16-11-12-17(22)18(13-16)25-2/h11-13,22H,3-10,14-15H2,1-2H3,(H,21,23)
InChIKeyAUKMYSFMGMRGAT-UHFFFAOYSA-N
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate (CID 135373178) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate is CCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate?
The InChIKey is AUKMYSFMGMRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-4-5-6-7-8-9-10-20(24)26-15-19(23)21-14-16-11-12-17(22)18(13-16)25-2/h11-13,22H,3-10,14-15H2,1-2H3,(H,21,23).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] decanoate has a molecular weight of 365.47 g/mol, XLogP of 3.70, 13 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] decanoate is sourced from PubChem (CID 135373178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).