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

C26H33N3O — CID 18377514

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2
InChIKeyPYQLGMMPXYIPRS-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.66
Rot. Bonds6

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole (PubChem CID 18377514) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
PubChem CID18377514
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2
InChIKeyPYQLGMMPXYIPRS-UHFFFAOYSA-N
XLogP5.66
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole (CID 18377514) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole is c1ccc(CN2CCC(CCc3noc4cc(N5CCCCC5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
The InChIKey is PYQLGMMPXYIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-3-7-22(8-4-1)20-28-17-13-21(14-18-28)9-12-25-24-11-10-23(19-26(24)30-27-25)29-15-5-2-6-16-29/h1,3-4,7-8,10-11,19,21H,2,5-6,9,12-18,20H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole has a molecular weight of 403.57 g/mol, XLogP of 5.66, 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]-6-piperidin-1-yl-1,2-benzoxazole is sourced from PubChem (CID 18377514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).