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

C17H28N2O — CID 106458848

IUPAC3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C17H28N2O/c1-2-12-20-13-11-19-10-6-9-18-17(15-19)14-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3
InChIKeyPXEFOPFLDUIHMD-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.32
Rot. Bonds7

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

3-benzyl-1-(2-propoxyethyl)-1,4-diazepane (PubChem CID 106458848) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
PubChem CID106458848
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C17H28N2O/c1-2-12-20-13-11-19-10-6-9-18-17(15-19)14-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3
InChIKeyPXEFOPFLDUIHMD-UHFFFAOYSA-N
XLogP2.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane?
The IUPAC name of 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane (CID 106458848) is 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane is CCCOCCN1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane?
The InChIKey is PXEFOPFLDUIHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-12-20-13-11-19-10-6-9-18-17(15-19)14-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3.
What are the key properties of 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane?
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane has a molecular weight of 276.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-propoxyethyl)-1,4-diazepane is sourced from PubChem (CID 106458848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).