5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane

C17H27NO2 — CID 106352820

IUPAC5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane
SMILESCOc1ccc(C2OCCC(C(C)(C)C)NC2C)cc1
InChIInChI=1S/C17H27NO2/c1-12-16(13-6-8-14(19-5)9-7-13)20-11-10-15(18-12)17(2,3)4/h6-9,12,15-16,18H,10-11H2,1-5H3
InChIKeyWHPRAWRSDVBEPS-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.55
Rot. Bonds2

About 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane

5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane (PubChem CID 106352820) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane
PubChem CID106352820
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane
SMILESCOc1ccc(C2OCCC(C(C)(C)C)NC2C)cc1
InChIInChI=1S/C17H27NO2/c1-12-16(13-6-8-14(19-5)9-7-13)20-11-10-15(18-12)17(2,3)4/h6-9,12,15-16,18H,10-11H2,1-5H3
InChIKeyWHPRAWRSDVBEPS-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

2-(4-methoxyphenyl)oxolane-3-carbaldehyde
CID 2763136
5-ethyl-2-(4-methoxyphenyl)-3-methylmorpholine
CID 43366886
(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane
CID 162408429
5-tert-butyl-3-ethyl-2-phenyl-1,4-oxazepane
CID 106352790
(3aR,4R,9bR)-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 101231058
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
CID 10905147
(6S,7R)-7-(4-methoxyphenyl)-6-phenyl-1,4-oxazepane
CID 53237594
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
3-(chloromethyl)-2-(6-methoxynaphthalen-2-yl)oxolane
CID 79373694
2-(4-ethoxyphenyl)-3-methylmorpholine
CID 82286594

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane (CID 106352820) is 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane is COc1ccc(C2OCCC(C(C)(C)C)NC2C)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane?
The InChIKey is WHPRAWRSDVBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-16(13-6-8-14(19-5)9-7-13)20-11-10-15(18-12)17(2,3)4/h6-9,12,15-16,18H,10-11H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane?
5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane has a molecular weight of 277.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-methoxyphenyl)-3-methyl-1,4-oxazepane is sourced from PubChem (CID 106352820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).