cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol

C30H39N2O3+ — CID 143736468

IUPACcyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)CC1Oc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-2-23-18-19-32(22-28(23)34-26-16-10-5-11-17-26)21-27-20-31-29(35-27)30(33,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3,5-7,10-13,16-17,20,23,25,28,33H,2,4,8-9,14-15,18-19,21-22H2,1H3/p+1
InChIKeyXFTUVOYQIDHYFX-UHFFFAOYSA-O
MW475.65 g/mol
LogP4.75
Rot. Bonds8

About cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol

cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 143736468) has the molecular formula C30H39N2O3+ and a molecular weight of 475.65 g/mol. Its IUPAC name is cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID143736468
Molecular FormulaC30H39N2O3+
Molecular Weight475.65 g/mol
Exact Mass475.30
IUPAC Namecyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)CC1Oc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-2-23-18-19-32(22-28(23)34-26-16-10-5-11-17-26)21-27-20-31-29(35-27)30(33,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3,5-7,10-13,16-17,20,23,25,28,33H,2,4,8-9,14-15,18-19,21-22H2,1H3/p+1
InChIKeyXFTUVOYQIDHYFX-UHFFFAOYSA-O
XLogP4.75
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 143736468) is cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol is CCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)CC1Oc1ccccc1.
What is the InChIKey of cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is XFTUVOYQIDHYFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O3/c1-2-23-18-19-32(22-28(23)34-26-16-10-5-11-17-26)21-27-20-31-29(35-27)30(33,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3,5-7,10-13,16-17,20,23,25,28,33H,2,4,8-9,14-15,18-19,21-22H2,1H3/p+1.
What are the key properties of cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol?
cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 475.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[(4-ethyl-3-phenoxypiperidin-1-ium-1-yl)methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 143736468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).