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

C21H30N2O3 — CID 71450132

IUPAC3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1
InChIInChI=1S/C21H30N2O3/c1-2-3-12-23-13-10-16(11-14-23)15-24-21-20-18(25-17-6-4-7-17)8-5-9-19(20)26-22-21/h5,8-9,16-17H,2-4,6-7,10-15H2,1H3
InChIKeyUSXPLJHDDIAHAJ-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.65
Rot. Bonds8

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

3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole (PubChem CID 71450132) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
PubChem CID71450132
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole
SMILESCCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1
InChIInChI=1S/C21H30N2O3/c1-2-3-12-23-13-10-16(11-14-23)15-24-21-20-18(25-17-6-4-7-17)8-5-9-19(20)26-22-21/h5,8-9,16-17H,2-4,6-7,10-15H2,1H3
InChIKeyUSXPLJHDDIAHAJ-UHFFFAOYSA-N
XLogP4.65
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.65
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-cyclobutyloxy-1,2-benzoxazole?
The IUPAC name of 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole (CID 71450132) is 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole?
The canonical SMILES for 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole is CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1.
What is the InChIKey of 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole?
The InChIKey is USXPLJHDDIAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-3-12-23-13-10-16(11-14-23)15-24-21-20-18(25-17-6-4-7-17)8-5-9-19(20)26-22-21/h5,8-9,16-17H,2-4,6-7,10-15H2,1H3.
What are the key properties of 3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole?
3-[(1-butylpiperidin-4-yl)methoxy]-4-cyclobutyloxy-1,2-benzoxazole has a molecular weight of 358.48 g/mol, XLogP of 4.65, 8 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-cyclobutyloxy-1,2-benzoxazole is sourced from PubChem (CID 71450132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).