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

C22H26N2O — CID 10246305

IUPAC3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O/c1-2-7-19(8-3-1)17-24-15-13-18(14-16-24)9-6-11-21-20-10-4-5-12-22(20)25-23-21/h1-5,7-8,10,12,18H,6,9,11,13-17H2
InChIKeyWNFJUFWSHLTWLJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.06
Rot. Bonds6

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

3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole (PubChem CID 10246305) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole
PubChem CID10246305
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C22H26N2O/c1-2-7-19(8-3-1)17-24-15-13-18(14-16-24)9-6-11-21-20-10-4-5-12-22(20)25-23-21/h1-5,7-8,10,12,18H,6,9,11,13-17H2
InChIKeyWNFJUFWSHLTWLJ-UHFFFAOYSA-N
XLogP5.06
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole?
The IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole (CID 10246305) is 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole?
The canonical SMILES for 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole is c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1.
What is the InChIKey of 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole?
The InChIKey is WNFJUFWSHLTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-2-7-19(8-3-1)17-24-15-13-18(14-16-24)9-6-11-21-20-10-4-5-12-22(20)25-23-21/h1-5,7-8,10,12,18H,6,9,11,13-17H2.
What are the key properties of 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole?
3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole has a molecular weight of 334.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzylpiperidin-4-yl)propyl]-1,2-benzoxazole is sourced from PubChem (CID 10246305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).