3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane

C17H28N2O2 — CID 64858408

IUPAC3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
SMILESCOCCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C17H28N2O2/c1-20-12-13-21-11-10-19-9-5-8-18-17(15-19)14-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
InChIKeyAYXLJYKAAHCGHR-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.56
Rot. Bonds8

About 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane

3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane (PubChem CID 64858408) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
PubChem CID64858408
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
SMILESCOCCOCCN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C17H28N2O2/c1-20-12-13-21-11-10-19-9-5-8-18-17(15-19)14-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3
InChIKeyAYXLJYKAAHCGHR-UHFFFAOYSA-N
XLogP1.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
CID 64858991
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458848
3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519152
3-benzyl-1-(2-cyclopentylethyl)-1,4-diazepane
CID 64945183
3-benzyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
CID 64940163
3-benzyl-1-octylpiperazine
CID 64833102
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane
CID 114013963
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane (CID 64858408) is 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane is COCCOCCN1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane?
The InChIKey is AYXLJYKAAHCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-20-12-13-21-11-10-19-9-5-8-18-17(15-19)14-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3.
What are the key properties of 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane?
3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane has a molecular weight of 292.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64858408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).