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

C17H27NO2 — CID 106352789

IUPAC5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane
SMILESCCOc1ccccc1C1CNC(C(C)(C)C)CCO1
InChIInChI=1S/C17H27NO2/c1-5-19-14-9-7-6-8-13(14)15-12-18-16(10-11-20-15)17(2,3)4/h6-9,15-16,18H,5,10-12H2,1-4H3
InChIKeyIDZISARNLAKUKQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.55
Rot. Bonds3

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

5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane (PubChem CID 106352789) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane
PubChem CID106352789
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane
SMILESCCOc1ccccc1C1CNC(C(C)(C)C)CCO1
InChIInChI=1S/C17H27NO2/c1-5-19-14-9-7-6-8-13(14)15-12-18-16(10-11-20-15)17(2,3)4/h6-9,15-16,18H,5,10-12H2,1-4H3
InChIKeyIDZISARNLAKUKQ-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(2-ethoxyphenyl)-2,2-dimethyl-1,3-oxazolidine
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2-(2-ethoxyphenyl)morpholine-4-carbaldehyde
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2-(2-ethoxyphenyl)-5-methyl-1,3-thiazolidine
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4-(5-tert-butyl-1,4-oxazepan-2-yl)benzonitrile
CID 106352878
(3R)-3-(2-ethoxyphenyl)morpholine
CID 42183310
2-(2-ethoxyphenyl)-4,4-dimethyl-1,3-oxazolidine
CID 82114526
1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline
CID 64689004
[(1S,2S)-2-(2-ethoxyphenyl)cyclopropyl]methanamine
CID 70683433
4-(2-ethoxyphenyl)-3-methylpiperidine
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CID 171194884

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane (CID 106352789) is 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane is CCOc1ccccc1C1CNC(C(C)(C)C)CCO1.
What is the InChIKey of 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane?
The InChIKey is IDZISARNLAKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-19-14-9-7-6-8-13(14)15-12-18-16(10-11-20-15)17(2,3)4/h6-9,15-16,18H,5,10-12H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane?
5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane has a molecular weight of 277.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-ethoxyphenyl)-1,4-oxazepane is sourced from PubChem (CID 106352789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).