3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride

C26H40ClNO5 — CID 22365014

IUPAC3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride
SMILESCOCCN(CCOc1cc(C)c(O)cc1C(C)C)Cc1c(C)c(O)c(C)c(C)c1OC.Cl
InChIInChI=1S/C26H39NO5.ClH/c1-16(2)21-14-23(28)17(3)13-24(21)32-12-10-27(9-11-30-7)15-22-20(6)25(29)18(4)19(5)26(22)31-8;/h13-14,16,28-29H,9-12,15H2,1-8H3;1H
InChIKeyXVZCMUQUWVOMET-UHFFFAOYSA-N
MW482.06 g/mol
LogP5.41
Rot. Bonds11

About 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride

3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride (PubChem CID 22365014) has the molecular formula C26H40ClNO5 and a molecular weight of 482.06 g/mol. Its IUPAC name is 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride.

Molecular Properties

Compound Name3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride
PubChem CID22365014
Molecular FormulaC26H40ClNO5
Molecular Weight482.06 g/mol
Exact Mass481.26
IUPAC Name3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride
SMILESCOCCN(CCOc1cc(C)c(O)cc1C(C)C)Cc1c(C)c(O)c(C)c(C)c1OC.Cl
InChIInChI=1S/C26H39NO5.ClH/c1-16(2)21-14-23(28)17(3)13-24(21)32-12-10-27(9-11-30-7)15-22-20(6)25(29)18(4)19(5)26(22)31-8;/h13-14,16,28-29H,9-12,15H2,1-8H3;1H
InChIKeyXVZCMUQUWVOMET-UHFFFAOYSA-N
XLogP5.41
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.06
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride?
The IUPAC name of 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride (CID 22365014) is 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride.
What is the SMILES notation for 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride?
The canonical SMILES for 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride is COCCN(CCOc1cc(C)c(O)cc1C(C)C)Cc1c(C)c(O)c(C)c(C)c1OC.Cl.
What is the InChIKey of 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride?
The InChIKey is XVZCMUQUWVOMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO5.ClH/c1-16(2)21-14-23(28)17(3)13-24(21)32-12-10-27(9-11-30-7)15-22-20(6)25(29)18(4)19(5)26(22)31-8;/h13-14,16,28-29H,9-12,15H2,1-8H3;1H.
What are the key properties of 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride?
3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride has a molecular weight of 482.06 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)ethyl-(2-methoxyethyl)amino]methyl]-4-methoxy-2,5,6-trimethylphenol;hydrochloride is sourced from PubChem (CID 22365014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).