1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

C17H22N4O2S — CID 75468347

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C17H22N4O2S/c1-11-16(24-12(2)21-11)9-20-17(18-3)19-8-13-10-22-14-6-4-5-7-15(14)23-13/h4-7,13H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyCJSWGHOOKUIMTL-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.26
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (PubChem CID 75468347) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
PubChem CID75468347
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1sc(C)nc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C17H22N4O2S/c1-11-16(24-12(2)21-11)9-20-17(18-3)19-8-13-10-22-14-6-4-5-7-15(14)23-13/h4-7,13H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyCJSWGHOOKUIMTL-UHFFFAOYSA-N
XLogP2.26
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580511
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111270893
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111795103
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270975
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270513
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707730
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111270651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111270685

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine (CID 75468347) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is C/N=C(\NCc1sc(C)nc1C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
The InChIKey is CJSWGHOOKUIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-16(24-12(2)21-11)9-20-17(18-3)19-8-13-10-22-14-6-4-5-7-15(14)23-13/h4-7,13H,8-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine has a molecular weight of 346.46 g/mol, XLogP of 2.26, 4 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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 75468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).