5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one

C21H24N2O3 — CID 23294533

IUPAC5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2o1
InChIInChI=1S/C21H24N2O3/c24-21-22-19-15-18(6-7-20(19)26-21)25-13-12-23-10-8-17(9-11-23)14-16-4-2-1-3-5-16/h1-7,15,17H,8-14H2,(H,22,24)
InChIKeyLETPIKJDMRWSTR-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.45
Rot. Bonds6

About 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one

5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 23294533) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one
PubChem CID23294533
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2o1
InChIInChI=1S/C21H24N2O3/c24-21-22-19-15-18(6-7-20(19)26-21)25-13-12-23-10-8-17(9-11-23)14-16-4-2-1-3-5-16/h1-7,15,17H,8-14H2,(H,22,24)
InChIKeyLETPIKJDMRWSTR-UHFFFAOYSA-N
XLogP3.45
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one (CID 23294533) is 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2o1.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is LETPIKJDMRWSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-21-22-19-15-18(6-7-20(19)26-21)25-13-12-23-10-8-17(9-11-23)14-16-4-2-1-3-5-16/h1-7,15,17H,8-14H2,(H,22,24).
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one?
5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)ethoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 23294533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).