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

C25H41NO5 — CID 135373307

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)31-20-24(28)26-19-21-16-17-22(27)23(18-21)30-2/h16-18,27H,3-15,19-20H2,1-2H3,(H,26,28)
InChIKeyXHMGGLZTWGHVMD-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.65
Rot. Bonds18

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

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate (PubChem CID 135373307) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate
PubChem CID135373307
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)31-20-24(28)26-19-21-16-17-22(27)23(18-21)30-2/h16-18,27H,3-15,19-20H2,1-2H3,(H,26,28)
InChIKeyXHMGGLZTWGHVMD-UHFFFAOYSA-N
XLogP5.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.65
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] pentadecanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate (CID 135373307) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate?
The InChIKey is XHMGGLZTWGHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)31-20-24(28)26-19-21-16-17-22(27)23(18-21)30-2/h16-18,27H,3-15,19-20H2,1-2H3,(H,26,28).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] pentadecanoate has a molecular weight of 435.61 g/mol, XLogP of 5.65, 18 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] pentadecanoate is sourced from PubChem (CID 135373307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).