7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C18H25NO — CID 171975058

IUPAC7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2
InChIInChI=1S/C18H25NO/c1-4-13-6-12(3)7-14(5-2)18(13)15-8-16-10-20-11-17(9-15)19-16/h6-8,16-17,19H,4-5,9-11H2,1-3H3
InChIKeyJUIHLNQEMFQMFM-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.26
Rot. Bonds3

About 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171975058) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171975058
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2
InChIInChI=1S/C18H25NO/c1-4-13-6-12(3)7-14(5-2)18(13)15-8-16-10-20-11-17(9-15)19-16/h6-8,16-17,19H,4-5,9-11H2,1-3H3
InChIKeyJUIHLNQEMFQMFM-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171975058) is 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CCc1cc(C)cc(CC)c1C1=CC2COCC(C1)N2.
What is the InChIKey of 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is JUIHLNQEMFQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-13-6-12(3)7-14(5-2)18(13)15-8-16-10-20-11-17(9-15)19-16/h6-8,16-17,19H,4-5,9-11H2,1-3H3.
What are the key properties of 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 271.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171975058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).