3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole

C22H32N2O3 — CID 71462650

IUPAC3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC4CCC4)c23)CC1
InChIInChI=1S/C22H32N2O3/c1-2-3-12-24-13-10-18(11-14-24)16-26-22-21-19(25-15-17-6-4-7-17)8-5-9-20(21)27-23-22/h5,8-9,17-18H,2-4,6-7,10-16H2,1H3
InChIKeyVTKVNLMBZSSKOU-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.90
Rot. Bonds9

About 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole

3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole (PubChem CID 71462650) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
PubChem CID71462650
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC4CCC4)c23)CC1
InChIInChI=1S/C22H32N2O3/c1-2-3-12-24-13-10-18(11-14-24)16-26-22-21-19(25-15-17-6-4-7-17)8-5-9-20(21)27-23-22/h5,8-9,17-18H,2-4,6-7,10-16H2,1H3
InChIKeyVTKVNLMBZSSKOU-UHFFFAOYSA-N
XLogP4.90
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pf-04995274
CID 53354764
Abaperidone
CID 3037308
4-[[4-[[4-[(1R,3R)-3-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
CID 53357011
4-[(4-{[(4-Isobutoxy-1,2-benzisoxazol-3-yl)oxy]methyl}piperidin-1-yl)methyl]tetrahydro-2H-pyran-4-ol
CID 53357029
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-(2-methylpropoxy)-1,2-benzoxazole
CID 71462651
6-Methoxy-3-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-1,2-benzisoxazole
CID 9798502
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxymethyl-chromen-4-one
CID 9804562
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-chromen-4-one
CID 9823559
7-[3-[4-(6-Fluorobenzo[d]isoxazole-3-yl)piperidin-1-yl]propoxy]-3-formyl-chromen-4-one
CID 9933466
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-2-methoxy-phenyl)-ethanone
CID 10432600

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole?
The IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole (CID 71462650) is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole is CCCCN1CCC(COc2noc3cccc(OCC4CCC4)c23)CC1.
What is the InChIKey of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole?
The InChIKey is VTKVNLMBZSSKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-2-3-12-24-13-10-18(11-14-24)16-26-22-21-19(25-15-17-6-4-7-17)8-5-9-20(21)27-23-22/h5,8-9,17-18H,2-4,6-7,10-16H2,1H3.
What are the key properties of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole?
3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole has a molecular weight of 372.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(cyclobutylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 71462650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).