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

C22H35NO5 — CID 135373234

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C22H35NO5/c1-3-4-5-6-7-8-9-10-11-12-22(26)28-17-21(25)23-16-18-13-14-19(24)20(15-18)27-2/h13-15,24H,3-12,16-17H2,1-2H3,(H,23,25)
InChIKeyXJQPEXQHOOCRNS-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.48
Rot. Bonds15

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

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate (PubChem CID 135373234) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
PubChem CID135373234
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C22H35NO5/c1-3-4-5-6-7-8-9-10-11-12-22(26)28-17-21(25)23-16-18-13-14-19(24)20(15-18)27-2/h13-15,24H,3-12,16-17H2,1-2H3,(H,23,25)
InChIKeyXJQPEXQHOOCRNS-UHFFFAOYSA-N
XLogP4.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.48
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] dodecanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate (CID 135373234) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
The InChIKey is XJQPEXQHOOCRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-3-4-5-6-7-8-9-10-11-12-22(26)28-17-21(25)23-16-18-13-14-19(24)20(15-18)27-2/h13-15,24H,3-12,16-17H2,1-2H3,(H,23,25).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] dodecanoate has a molecular weight of 393.52 g/mol, XLogP of 4.48, 15 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] dodecanoate is sourced from PubChem (CID 135373234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).