1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone

C16H22N2O2 — CID 155418732

IUPAC1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone
SMILESCCN1CC2CC(C1)N2C(=O)C(OC)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-17-10-13-9-14(11-17)18(13)16(19)15(20-2)12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3
InChIKeyOLMCFIYLYFFNGM-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.68
Rot. Bonds4

About 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone

1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone (PubChem CID 155418732) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone
PubChem CID155418732
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone
SMILESCCN1CC2CC(C1)N2C(=O)C(OC)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-17-10-13-9-14(11-17)18(13)16(19)15(20-2)12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3
InChIKeyOLMCFIYLYFFNGM-UHFFFAOYSA-N
XLogP1.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone?
The IUPAC name of 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone (CID 155418732) is 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone is CCN1CC2CC(C1)N2C(=O)C(OC)c1ccccc1.
What is the InChIKey of 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone?
The InChIKey is OLMCFIYLYFFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-17-10-13-9-14(11-17)18(13)16(19)15(20-2)12-7-5-4-6-8-12/h4-8,13-15H,3,9-11H2,1-2H3.
What are the key properties of 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone?
1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone has a molecular weight of 274.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-methoxy-2-phenylethanone is sourced from PubChem (CID 155418732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).