1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine

C20H34N4O2 — CID 111270835

IUPAC1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCCCN(CC)CC
InChIInChI=1S/C20H34N4O2/c1-4-21-20(22-13-9-10-14-24(5-2)6-3)23-15-17-16-25-18-11-7-8-12-19(18)26-17/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyIJORITKPQFGPGX-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.50
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine

1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine (PubChem CID 111270835) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
PubChem CID111270835
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCCCN(CC)CC
InChIInChI=1S/C20H34N4O2/c1-4-21-20(22-13-9-10-14-24(5-2)6-3)23-15-17-16-25-18-11-7-8-12-19(18)26-17/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,21,22,23)
InChIKeyIJORITKPQFGPGX-UHFFFAOYSA-N
XLogP2.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111270822
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111270411
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111270714
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147013
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111271125
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632785
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111270328

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine (CID 111270835) is 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine is CCN/C(=N\CC1COc2ccccc2O1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine?
The InChIKey is IJORITKPQFGPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-4-21-20(22-13-9-10-14-24(5-2)6-3)23-15-17-16-25-18-11-7-8-12-19(18)26-17/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine?
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine has a molecular weight of 362.52 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111270835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).