2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole

C26H26N2O — CID 126961645

IUPAC2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(CC2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O/c1-2-6-20(7-3-1)18-21-14-16-28(17-15-21)19-22-10-12-23(13-11-22)26-27-24-8-4-5-9-25(24)29-26/h1-13,21H,14-19H2
InChIKeyICFDYZGOMNTOMD-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.95
Rot. Bonds5

About 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole

2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole (PubChem CID 126961645) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole
PubChem CID126961645
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(CC2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O/c1-2-6-20(7-3-1)18-21-14-16-28(17-15-21)19-22-10-12-23(13-11-22)26-27-24-8-4-5-9-25(24)29-26/h1-13,21H,14-19H2
InChIKeyICFDYZGOMNTOMD-UHFFFAOYSA-N
XLogP5.95
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole (CID 126961645) is 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole is c1ccc(CC2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole?
The InChIKey is ICFDYZGOMNTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-2-6-20(7-3-1)18-21-14-16-28(17-15-21)19-22-10-12-23(13-11-22)26-27-24-8-4-5-9-25(24)29-26/h1-13,21H,14-19H2.
What are the key properties of 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole?
2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole has a molecular weight of 382.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).