1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine

C21H27N3O3 — CID 111270207

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H27N3O3/c1-3-22-21(23-12-16-8-10-17(11-9-16)14-25-2)24-13-18-15-26-19-6-4-5-7-20(19)27-18/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyYDNIQUNXIVGAFZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.73
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111270207) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111270207
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H27N3O3/c1-3-22-21(23-12-16-8-10-17(11-9-16)14-25-2)24-13-18-15-26-19-6-4-5-7-20(19)27-18/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyYDNIQUNXIVGAFZ-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.73
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

4-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111270264
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111270790
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111270571
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111270475
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111270322
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111270590
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111270682

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (CID 111270207) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COC)cc1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is YDNIQUNXIVGAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-22-21(23-12-16-8-10-17(11-9-16)14-25-2)24-13-18-15-26-19-6-4-5-7-20(19)27-18/h4-11,18H,3,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 2.73, 7 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-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).