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

C18H29NO2 — CID 106352888

IUPAC5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane
SMILESCCCOc1ccc(C2CNC(C(C)(C)C)CCO2)cc1
InChIInChI=1S/C18H29NO2/c1-5-11-20-15-8-6-14(7-9-15)16-13-19-17(10-12-21-16)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyVRVBELKWJLTCJQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.94
Rot. Bonds4

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

5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane (PubChem CID 106352888) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane
PubChem CID106352888
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane
SMILESCCCOc1ccc(C2CNC(C(C)(C)C)CCO2)cc1
InChIInChI=1S/C18H29NO2/c1-5-11-20-15-8-6-14(7-9-15)16-13-19-17(10-12-21-16)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyVRVBELKWJLTCJQ-UHFFFAOYSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane (CID 106352888) is 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane is CCCOc1ccc(C2CNC(C(C)(C)C)CCO2)cc1.
What is the InChIKey of 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane?
The InChIKey is VRVBELKWJLTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-11-20-15-8-6-14(7-9-15)16-13-19-17(10-12-21-16)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane?
5-tert-butyl-2-(4-propoxyphenyl)-1,4-oxazepane has a molecular weight of 291.44 g/mol, XLogP of 3.94, 4 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-propoxyphenyl)-1,4-oxazepane is sourced from PubChem (CID 106352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).