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

C20H25N3O3 — CID 111271049

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NCC1COc2ccccc2O1
InChIInChI=1S/C20H25N3O3/c1-2-21-20(22-11-15-7-3-4-8-16(15)13-24)23-12-17-14-25-18-9-5-6-10-19(18)26-17/h3-10,17,24H,2,11-14H2,1H3,(H2,21,22,23)
InChIKeyDRRYSQTWXYKQCJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.07
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (PubChem CID 111271049) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
PubChem CID111271049
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NCC1COc2ccccc2O1
InChIInChI=1S/C20H25N3O3/c1-2-21-20(22-11-15-7-3-4-8-16(15)13-24)23-12-17-14-25-18-9-5-6-10-19(18)26-17/h3-10,17,24H,2,11-14H2,1H3,(H2,21,22,23)
InChIKeyDRRYSQTWXYKQCJ-UHFFFAOYSA-N
XLogP2.07
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
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-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
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-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602358
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)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136
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-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799630
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111270571
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
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-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (CID 111271049) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CO)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The InChIKey is DRRYSQTWXYKQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-21-20(22-11-15-7-3-4-8-16(15)13-24)23-12-17-14-25-18-9-5-6-10-19(18)26-17/h3-10,17,24H,2,11-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine has a molecular weight of 355.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 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-[[2-(hydroxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111271049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).