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

C21H32N2O3 — CID 71462651

IUPAC3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1
InChIInChI=1S/C21H32N2O3/c1-4-5-11-23-12-9-17(10-13-23)15-25-21-20-18(24-14-16(2)3)7-6-8-19(20)26-22-21/h6-8,16-17H,4-5,9-15H2,1-3H3
InChIKeyUAZGCPQENLJGTK-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.75
Rot. Bonds9

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

3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole (PubChem CID 71462651) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
PubChem CID71462651
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1
InChIInChI=1S/C21H32N2O3/c1-4-5-11-23-12-9-17(10-13-23)15-25-21-20-18(24-14-16(2)3)7-6-8-19(20)26-22-21/h6-8,16-17H,4-5,9-15H2,1-3H3
InChIKeyUAZGCPQENLJGTK-UHFFFAOYSA-N
XLogP4.75
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole?
The IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole (CID 71462651) is 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole?
The canonical SMILES for 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole is CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1.
What is the InChIKey of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole?
The InChIKey is UAZGCPQENLJGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-5-11-23-12-9-17(10-13-23)15-25-21-20-18(24-14-16(2)3)7-6-8-19(20)26-22-21/h6-8,16-17H,4-5,9-15H2,1-3H3.
What are the key properties of 3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole?
3-[(1-butylpiperidin-4-yl)methoxy]-4-(2-methylpropoxy)-1,2-benzoxazole has a molecular weight of 360.50 g/mol, XLogP of 4.75, 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-(2-methylpropoxy)-1,2-benzoxazole is sourced from PubChem (CID 71462651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).