5-(2-benzhydryloxyethyl)-1,5-oxazocane

C21H27NO2 — CID 3046357

IUPAC5-(2-benzhydryloxyethyl)-1,5-oxazocane
SMILESc1ccc(C(OCCN2CCCOCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)24-18-15-22-13-7-16-23-17-8-14-22/h1-6,9-12,21H,7-8,13-18H2
InChIKeyPEJRVUQGOKSOPK-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.90
Rot. Bonds6

About 5-(2-benzhydryloxyethyl)-1,5-oxazocane

5-(2-benzhydryloxyethyl)-1,5-oxazocane (PubChem CID 3046357) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 5-(2-benzhydryloxyethyl)-1,5-oxazocane.

Molecular Properties

Compound Name5-(2-benzhydryloxyethyl)-1,5-oxazocane
PubChem CID3046357
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name5-(2-benzhydryloxyethyl)-1,5-oxazocane
SMILESc1ccc(C(OCCN2CCCOCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H27NO2/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)24-18-15-22-13-7-16-23-17-8-14-22/h1-6,9-12,21H,7-8,13-18H2
InChIKeyPEJRVUQGOKSOPK-UHFFFAOYSA-N
XLogP3.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzhydryloxyethyl)-1,5-oxazocane?
The IUPAC name of 5-(2-benzhydryloxyethyl)-1,5-oxazocane (CID 3046357) is 5-(2-benzhydryloxyethyl)-1,5-oxazocane.
What is the SMILES notation for 5-(2-benzhydryloxyethyl)-1,5-oxazocane?
The canonical SMILES for 5-(2-benzhydryloxyethyl)-1,5-oxazocane is c1ccc(C(OCCN2CCCOCCC2)c2ccccc2)cc1.
What is the InChIKey of 5-(2-benzhydryloxyethyl)-1,5-oxazocane?
The InChIKey is PEJRVUQGOKSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-9-19(10-4-1)21(20-11-5-2-6-12-20)24-18-15-22-13-7-16-23-17-8-14-22/h1-6,9-12,21H,7-8,13-18H2.
What are the key properties of 5-(2-benzhydryloxyethyl)-1,5-oxazocane?
5-(2-benzhydryloxyethyl)-1,5-oxazocane has a molecular weight of 325.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzhydryloxyethyl)-1,5-oxazocane is sourced from PubChem (CID 3046357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).