3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

C17H24N2O4 — CID 78143559

IUPAC3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1ccc(OCCN2CC3CCCC(N3)C2=O)cc1OC
InChIInChI=1S/C17H24N2O4/c1-21-15-7-6-13(10-16(15)22-2)23-9-8-19-11-12-4-3-5-14(18-12)17(19)20/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3
InChIKeyXWUJBMKHYUHELT-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.44
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (PubChem CID 78143559) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
PubChem CID78143559
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1ccc(OCCN2CC3CCCC(N3)C2=O)cc1OC
InChIInChI=1S/C17H24N2O4/c1-21-15-7-6-13(10-16(15)22-2)23-9-8-19-11-12-4-3-5-14(18-12)17(19)20/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3
InChIKeyXWUJBMKHYUHELT-UHFFFAOYSA-N
XLogP1.44
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (CID 78143559) is 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is COc1ccc(OCCN2CC3CCCC(N3)C2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The InChIKey is XWUJBMKHYUHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-21-15-7-6-13(10-16(15)22-2)23-9-8-19-11-12-4-3-5-14(18-12)17(19)20/h6-7,10,12,14,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one has a molecular weight of 320.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 78143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).