5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane

C17H27NO — CID 106352790

IUPAC5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane
SMILESCCC1NC(C(C)(C)C)CCOC1c1ccccc1
InChIInChI=1S/C17H27NO/c1-5-14-16(13-9-7-6-8-10-13)19-12-11-15(18-14)17(2,3)4/h6-10,14-16,18H,5,11-12H2,1-4H3
InChIKeyDLAWEHQOOCPSHT-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.93
Rot. Bonds2

About 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane

5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane (PubChem CID 106352790) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane
PubChem CID106352790
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane
SMILESCCC1NC(C(C)(C)C)CCOC1c1ccccc1
InChIInChI=1S/C17H27NO/c1-5-14-16(13-9-7-6-8-10-13)19-12-11-15(18-14)17(2,3)4/h6-10,14-16,18H,5,11-12H2,1-4H3
InChIKeyDLAWEHQOOCPSHT-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane (CID 106352790) is 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane is CCC1NC(C(C)(C)C)CCOC1c1ccccc1.
What is the InChIKey of 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane?
The InChIKey is DLAWEHQOOCPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-14-16(13-9-7-6-8-10-13)19-12-11-15(18-14)17(2,3)4/h6-10,14-16,18H,5,11-12H2,1-4H3.
What are the key properties of 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane?
5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane has a molecular weight of 261.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane is sourced from PubChem (CID 106352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).