4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol

C23H34N2O5 — CID 53357029

IUPAC4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
SMILESCC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12
InChIInChI=1S/C23H34N2O5/c1-17(2)14-28-19-4-3-5-20-21(19)22(24-30-20)29-15-18-6-10-25(11-7-18)16-23(26)8-12-27-13-9-23/h3-5,17-18,26H,6-16H2,1-2H3
InChIKeyCBAXDQOODLLERS-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.49
Rot. Bonds8

About 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol

4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol (PubChem CID 53357029) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
PubChem CID53357029
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
SMILESCC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12
InChIInChI=1S/C23H34N2O5/c1-17(2)14-28-19-4-3-5-20-21(19)22(24-30-20)29-15-18-6-10-25(11-7-18)16-23(26)8-12-27-13-9-23/h3-5,17-18,26H,6-16H2,1-2H3
InChIKeyCBAXDQOODLLERS-UHFFFAOYSA-N
XLogP3.49
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol with MolForge

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Related Compounds

Pf-04995274
CID 53354764
Abaperidone
CID 3037308
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
4-[[4-[[4-[(1R,3R)-3-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
CID 53357011
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7d)
CID 126961574
5-Hydroxy-2-(4-fluorophenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)butoxy)chroman-4-one (7e)
CID 126961575
5-Hydroxy-2-(4-methoxyphenyl)-7-(4-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)chroman-4-one (7g)
CID 126961577
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
CID 71450132
3-[(1-Butylpiperidin-4-yl)methoxy]-4-cyclopentyloxy-1,2-benzoxazole
CID 71451951
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
CID 71462650
3-[(1-Butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
CID 71462651
6-Methoxy-3-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-1,2-benzisoxazole
CID 9798502

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol (CID 53357029) is 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol is CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12.
What is the InChIKey of 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The InChIKey is CBAXDQOODLLERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-17(2)14-28-19-4-3-5-20-21(19)22(24-30-20)29-15-18-6-10-25(11-7-18)16-23(26)8-12-27-13-9-23/h3-5,17-18,26H,6-16H2,1-2H3.
What are the key properties of 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol has a molecular weight of 418.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 53357029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).