5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane

C16H25NO — CID 114154365

IUPAC5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane
SMILESCCc1ccc(C2CNC(C)(CC)CCO2)cc1
InChIInChI=1S/C16H25NO/c1-4-13-6-8-14(9-7-13)15-12-17-16(3,5-2)10-11-18-15/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeyYJFSXVCPJPGVEC-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.47
Rot. Bonds3

About 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane

5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane (PubChem CID 114154365) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane
PubChem CID114154365
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane
SMILESCCc1ccc(C2CNC(C)(CC)CCO2)cc1
InChIInChI=1S/C16H25NO/c1-4-13-6-8-14(9-7-13)15-12-17-16(3,5-2)10-11-18-15/h6-9,15,17H,4-5,10-12H2,1-3H3
InChIKeyYJFSXVCPJPGVEC-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane?
The IUPAC name of 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane (CID 114154365) is 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane is CCc1ccc(C2CNC(C)(CC)CCO2)cc1.
What is the InChIKey of 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane?
The InChIKey is YJFSXVCPJPGVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-13-6-8-14(9-7-13)15-12-17-16(3,5-2)10-11-18-15/h6-9,15,17H,4-5,10-12H2,1-3H3.
What are the key properties of 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane?
5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane has a molecular weight of 247.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-ethylphenyl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 114154365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).