2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride

C21H24Cl2N2O2 — CID 18986064

IUPAC2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride
SMILESCl.Cl.c1ccc2oc(-c3ccc(OCC4CN5CCC4CC5)cc3)nc2c1
InChIInChI=1S/C21H22N2O2.2ClH/c1-2-4-20-19(3-1)22-21(25-20)16-5-7-18(8-6-16)24-14-17-13-23-11-9-15(17)10-12-23;;/h1-8,15,17H,9-14H2;2*1H
InChIKeyNIRYAADHEPYJFM-UHFFFAOYSA-N
MW407.34 g/mol
LogP5.06
Rot. Bonds4

About 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride

2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride (PubChem CID 18986064) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride.

Molecular Properties

Compound Name2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride
PubChem CID18986064
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride
SMILESCl.Cl.c1ccc2oc(-c3ccc(OCC4CN5CCC4CC5)cc3)nc2c1
InChIInChI=1S/C21H22N2O2.2ClH/c1-2-4-20-19(3-1)22-21(25-20)16-5-7-18(8-6-16)24-14-17-13-23-11-9-15(17)10-12-23;;/h1-8,15,17H,9-14H2;2*1H
InChIKeyNIRYAADHEPYJFM-UHFFFAOYSA-N
XLogP5.06
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride?
The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride (CID 18986064) is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride.
What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride?
The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride is Cl.Cl.c1ccc2oc(-c3ccc(OCC4CN5CCC4CC5)cc3)nc2c1.
What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride?
The InChIKey is NIRYAADHEPYJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.2ClH/c1-2-4-20-19(3-1)22-21(25-20)16-5-7-18(8-6-16)24-14-17-13-23-11-9-15(17)10-12-23;;/h1-8,15,17H,9-14H2;2*1H.
What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride?
2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride has a molecular weight of 407.34 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)phenyl]-1,3-benzoxazole;dihydrochloride is sourced from PubChem (CID 18986064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).