2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole

C21H24N2O3 — CID 11416868

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole
SMILESc1ccc2oc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O3/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyRUOSQGLZVMYCMI-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.87
Rot. Bonds6

About 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole

2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole (PubChem CID 11416868) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole
PubChem CID11416868
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole
SMILESc1ccc2oc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H24N2O3/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyRUOSQGLZVMYCMI-UHFFFAOYSA-N
XLogP4.87
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylbenzoxazole
CID 7225
Metamifop
CID 11636326
3,3'-Diethyloxacarbocyanine iodide
CID 6538326
3,3'-Diethyloxadicarbocyanine iodide
CID 5702692
L 696040
CID 131887
Benzoxazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 21331
Benzoxazole, 2-ethyl-
CID 23239
1,3-Benzoxazole-2-carbonitrile
CID 11147793
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
1-{2-[4-(1,3-Benzoxazol-2-yloxy)phenoxy]ethyl}piperidin-4-ol
CID 11210422
(1-{2-[4-(Benzooxazol-2-yloxy)-phenoxy]ethyl}-piperidin-4-yl)-methanol
CID 11210848
1-{2-[4-(1,3-Benzoxazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11373792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole (CID 11416868) is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole is c1ccc2oc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole?
The InChIKey is RUOSQGLZVMYCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-6-14-23(13-5-1)15-16-24-17-9-11-18(12-10-17)25-21-22-19-7-3-4-8-20(19)26-21/h3-4,7-12H,1-2,5-6,13-16H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole?
2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole has a molecular weight of 352.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1,3-benzoxazole is sourced from PubChem (CID 11416868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).