3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole

C22H26N2O2 — CID 10405626

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C22H26N2O2/c1-25-19-8-10-22-20(15-19)21(23-26-22)9-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3
InChIKeyWLEKXXPTBPECMY-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.68
Rot. Bonds6

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole (PubChem CID 10405626) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole
PubChem CID10405626
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole
SMILESCOc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C22H26N2O2/c1-25-19-8-10-22-20(15-19)21(23-26-22)9-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3
InChIKeyWLEKXXPTBPECMY-UHFFFAOYSA-N
XLogP4.68
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Iloperidone
CID 71360
P-88-8991
CID 9823904
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole-6-carboxamide
CID 10451362
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
Isoindoline, 19
CID 57339700
Isoindoline, 20
CID 57339701
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339817
2-Ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339856
(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole (CID 10405626) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole is COc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole?
The InChIKey is WLEKXXPTBPECMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-25-19-8-10-22-20(15-19)21(23-26-22)9-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole has a molecular weight of 350.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methoxy-1,2-benzoxazole is sourced from PubChem (CID 10405626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).