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

C23H30N4O2S — CID 111270475

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H30N4O2S/c1-2-24-23(26-16-20-17-28-21-5-3-4-6-22(21)29-20)25-15-18-7-9-19(10-8-18)27-11-13-30-14-12-27/h3-10,20H,2,11-17H2,1H3,(H2,24,25,26)
InChIKeyLVRGGHWTHPXMNO-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.13
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111270475) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111270475
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H30N4O2S/c1-2-24-23(26-16-20-17-28-21-5-3-4-6-22(21)29-20)25-15-18-7-9-19(10-8-18)27-11-13-30-14-12-27/h3-10,20H,2,11-17H2,1H3,(H2,24,25,26)
InChIKeyLVRGGHWTHPXMNO-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111270571
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
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-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111270590
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)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111270655
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-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
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-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
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-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111270475) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is LVRGGHWTHPXMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-2-24-23(26-16-20-17-28-21-5-3-4-6-22(21)29-20)25-15-18-7-9-19(10-8-18)27-11-13-30-14-12-27/h3-10,20H,2,11-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 426.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111270475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).