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

C15H24N2O — CID 64858991

IUPAC3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C15H24N2O/c1-18-11-10-17-9-5-8-16-15(13-17)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3
InChIKeyUWMXKPJJCYJFFE-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.54
Rot. Bonds5

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

3-benzyl-1-(2-methoxyethyl)-1,4-diazepane (PubChem CID 64858991) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
PubChem CID64858991
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
SMILESCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C15H24N2O/c1-18-11-10-17-9-5-8-16-15(13-17)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3
InChIKeyUWMXKPJJCYJFFE-UHFFFAOYSA-N
XLogP1.54
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.54
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?
The IUPAC name of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane (CID 64858991) is 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane is COCCN1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane?
The InChIKey is UWMXKPJJCYJFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-18-11-10-17-9-5-8-16-15(13-17)12-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3.
What are the key properties of 3-benzyl-1-(2-methoxyethyl)-1,4-diazepane?
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane has a molecular weight of 248.37 g/mol, XLogP of 1.54, 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 is sourced from PubChem (CID 64858991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).