5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane

C16H25NO — CID 106352811

IUPAC5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane
SMILESCc1ccc(C2CNC(C(C)(C)C)CCO2)cc1
InChIInChI=1S/C16H25NO/c1-12-5-7-13(8-6-12)14-11-17-15(9-10-18-14)16(2,3)4/h5-8,14-15,17H,9-11H2,1-4H3
InChIKeyOFVKLMIRYHKVGJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.46
Rot. Bonds1

About 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane

5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane (PubChem CID 106352811) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane
PubChem CID106352811
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane
SMILESCc1ccc(C2CNC(C(C)(C)C)CCO2)cc1
InChIInChI=1S/C16H25NO/c1-12-5-7-13(8-6-12)14-11-17-15(9-10-18-14)16(2,3)4/h5-8,14-15,17H,9-11H2,1-4H3
InChIKeyOFVKLMIRYHKVGJ-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane (CID 106352811) is 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane is Cc1ccc(C2CNC(C(C)(C)C)CCO2)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane?
The InChIKey is OFVKLMIRYHKVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-5-7-13(8-6-12)14-11-17-15(9-10-18-14)16(2,3)4/h5-8,14-15,17H,9-11H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane?
5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane has a molecular weight of 247.38 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-methylphenyl)-1,4-oxazepane is sourced from PubChem (CID 106352811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).