5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane

C17H27NO — CID 106177888

IUPAC5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane
SMILESCCc1ccc(C2OCCC(C)(CC)NC2C)cc1
InChIInChI=1S/C17H27NO/c1-5-14-7-9-15(10-8-14)16-13(3)18-17(4,6-2)11-12-19-16/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeySXZSMTSUNOSULJ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.86
Rot. Bonds3

About 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane

5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane (PubChem CID 106177888) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane
PubChem CID106177888
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane
SMILESCCc1ccc(C2OCCC(C)(CC)NC2C)cc1
InChIInChI=1S/C17H27NO/c1-5-14-7-9-15(10-8-14)16-13(3)18-17(4,6-2)11-12-19-16/h7-10,13,16,18H,5-6,11-12H2,1-4H3
InChIKeySXZSMTSUNOSULJ-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane?
The IUPAC name of 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane (CID 106177888) is 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane.
What is the SMILES notation for 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane?
The canonical SMILES for 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane is CCc1ccc(C2OCCC(C)(CC)NC2C)cc1.
What is the InChIKey of 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane?
The InChIKey is SXZSMTSUNOSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-14-7-9-15(10-8-14)16-13(3)18-17(4,6-2)11-12-19-16/h7-10,13,16,18H,5-6,11-12H2,1-4H3.
What are the key properties of 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane?
5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane has a molecular weight of 261.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-ethylphenyl)-3,5-dimethyl-1,4-oxazepane is sourced from PubChem (CID 106177888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).