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

C18H27NO5 — CID 135373311

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate
SMILESCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C18H27NO5/c1-3-4-5-6-7-8-18(22)24-13-17(21)19-12-14-9-10-15(20)16(11-14)23-2/h9-11,20H,3-8,12-13H2,1-2H3,(H,19,21)
InChIKeyQABAUGBDBBBMIN-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.92
Rot. Bonds11

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

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate (PubChem CID 135373311) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate
PubChem CID135373311
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate
SMILESCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C18H27NO5/c1-3-4-5-6-7-8-18(22)24-13-17(21)19-12-14-9-10-15(20)16(11-14)23-2/h9-11,20H,3-8,12-13H2,1-2H3,(H,19,21)
InChIKeyQABAUGBDBBBMIN-UHFFFAOYSA-N
XLogP2.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.92
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] octanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate (CID 135373311) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate is CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate?
The InChIKey is QABAUGBDBBBMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-3-4-5-6-7-8-18(22)24-13-17(21)19-12-14-9-10-15(20)16(11-14)23-2/h9-11,20H,3-8,12-13H2,1-2H3,(H,19,21).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] octanoate has a molecular weight of 337.42 g/mol, XLogP of 2.92, 11 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] octanoate is sourced from PubChem (CID 135373311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).