3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione

C15H20N2O3 — CID 64881776

IUPAC3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
SMILESCOCCN1CCC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O3/c1-20-10-9-17-8-7-14(18)16-13(15(17)19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18)
InChIKeyWRQLKCJIJHQHRA-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.59
Rot. Bonds5

About 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione

3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881776) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
PubChem CID64881776
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
SMILESCOCCN1CCC(=O)NC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H20N2O3/c1-20-10-9-17-8-7-14(18)16-13(15(17)19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18)
InChIKeyWRQLKCJIJHQHRA-UHFFFAOYSA-N
XLogP0.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione (CID 64881776) is 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione is COCCN1CCC(=O)NC(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione?
The InChIKey is WRQLKCJIJHQHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-10-9-17-8-7-14(18)16-13(15(17)19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18).
What are the key properties of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione?
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).