3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole

C23H28N2O — CID 10020679

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole
SMILESCc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
InChIInChI=1S/C23H28N2O/c1-17-14-21-22(24-26-23(21)15-18(17)2)9-8-19-10-12-25(13-11-19)16-20-6-4-3-5-7-20/h3-7,14-15,19H,8-13,16H2,1-2H3
InChIKeyNCERWLVJTKFIHR-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.29
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole (PubChem CID 10020679) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole
PubChem CID10020679
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole
SMILESCc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C
InChIInChI=1S/C23H28N2O/c1-17-14-21-22(24-26-23(21)15-18(17)2)9-8-19-10-12-25(13-11-19)16-20-6-4-3-5-7-20/h3-7,14-15,19H,8-13,16H2,1-2H3
InChIKeyNCERWLVJTKFIHR-UHFFFAOYSA-N
XLogP5.29
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole (CID 10020679) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole is Cc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole?
The InChIKey is NCERWLVJTKFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-17-14-21-22(24-26-23(21)15-18(17)2)9-8-19-10-12-25(13-11-19)16-20-6-4-3-5-7-20/h3-7,14-15,19H,8-13,16H2,1-2H3.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole has a molecular weight of 348.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,6-dimethyl-1,2-benzoxazole is sourced from PubChem (CID 10020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).