3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol

C21H24N2O2 — CID 135494161

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H24N2O2/c24-18-7-8-19-20(22-25-21(19)14-18)9-6-16-10-12-23(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16,24H,6,9-13,15H2
InChIKeyPPMPPMKWHZDSNI-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.38
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol (PubChem CID 135494161) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol
PubChem CID135494161
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H24N2O2/c24-18-7-8-19-20(22-25-21(19)14-18)9-6-16-10-12-23(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16,24H,6,9-13,15H2
InChIKeyPPMPPMKWHZDSNI-UHFFFAOYSA-N
XLogP4.38
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol (CID 135494161) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol is Oc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol?
The InChIKey is PPMPPMKWHZDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-18-7-8-19-20(22-25-21(19)14-18)9-6-16-10-12-23(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16,24H,6,9-13,15H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol has a molecular weight of 336.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-ol is sourced from PubChem (CID 135494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).