[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride

C28H37ClN2O3 — CID 25003499

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride
SMILESCc1ccc(OCC[N+](C)(C)Cc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.[Cl-]
InChIInChI=1S/C28H37N2O3.ClH/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3;1H/q+1;/p-1/t28-;/m0./s1
InChIKeyAGYBYZOWXWNDLP-JCOPYZAKSA-M
MW485.07 g/mol
LogP2.46
Rot. Bonds9

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride (PubChem CID 25003499) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride
PubChem CID25003499
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride
SMILESCc1ccc(OCC[N+](C)(C)Cc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.[Cl-]
InChIInChI=1S/C28H37N2O3.ClH/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3;1H/q+1;/p-1/t28-;/m0./s1
InChIKeyAGYBYZOWXWNDLP-JCOPYZAKSA-M
XLogP2.46
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride (CID 25003499) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride is Cc1ccc(OCC[N+](C)(C)Cc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.[Cl-].
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride?
The InChIKey is AGYBYZOWXWNDLP-JCOPYZAKSA-M. The full InChI is InChI=1S/C28H37N2O3.ClH/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24;/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3;1H/q+1;/p-1/t28-;/m0./s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride has a molecular weight of 485.07 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride is sourced from PubChem (CID 25003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).