5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

C14H20N2O2 — CID 118738493

IUPAC5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCOCCN1CCc2ccccc2NCCC1=O
InChIInChI=1S/C14H20N2O2/c1-18-11-10-16-9-7-12-4-2-3-5-13(12)15-8-6-14(16)17/h2-5,15H,6-11H2,1H3
InChIKeyWTDWFFFKZSOQFL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds3

About 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one

5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (PubChem CID 118738493) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.

Molecular Properties

Compound Name5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
PubChem CID118738493
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one
SMILESCOCCN1CCc2ccccc2NCCC1=O
InChIInChI=1S/C14H20N2O2/c1-18-11-10-16-9-7-12-4-2-3-5-13(12)15-8-6-14(16)17/h2-5,15H,6-11H2,1H3
InChIKeyWTDWFFFKZSOQFL-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The IUPAC name of 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one (CID 118738493) is 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one.
What is the SMILES notation for 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The canonical SMILES for 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is COCCN1CCc2ccccc2NCCC1=O.
What is the InChIKey of 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
The InChIKey is WTDWFFFKZSOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-11-10-16-9-7-12-4-2-3-5-13(12)15-8-6-14(16)17/h2-5,15H,6-11H2,1H3.
What are the key properties of 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one?
5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one has a molecular weight of 248.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-1,5-benzodiazonin-4-one is sourced from PubChem (CID 118738493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).