1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine

C19H30N4O2 — CID 111270389

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC(CN/C(=N\C)NCC2COc3ccccc3O2)C1
InChIInChI=1S/C19H30N4O2/c1-3-23-10-6-7-15(13-23)11-21-19(20-2)22-12-16-14-24-17-8-4-5-9-18(17)25-16/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyWVWLGPZBGVTUPY-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.72
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine (PubChem CID 111270389) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
PubChem CID111270389
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC(CN/C(=N\C)NCC2COc3ccccc3O2)C1
InChIInChI=1S/C19H30N4O2/c1-3-23-10-6-7-15(13-23)11-21-19(20-2)22-12-16-14-24-17-8-4-5-9-18(17)25-16/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyWVWLGPZBGVTUPY-UHFFFAOYSA-N
XLogP1.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262661
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111270661
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955032
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine (CID 111270389) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine is CCN1CCCC(CN/C(=N\C)NCC2COc3ccccc3O2)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is WVWLGPZBGVTUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-23-10-6-7-15(13-23)11-21-19(20-2)22-12-16-14-24-17-8-4-5-9-18(17)25-16/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 346.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111270389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).