1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C18H25IN4O2S — CID 111270062

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCC2COc3ccccc3O2)cs1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-17-22-13(12-25-17)8-9-20-18(19-2)21-10-14-11-23-15-6-4-5-7-16(15)24-14;/h4-7,12,14H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyNKGWNESPONIHPS-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.87
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111270062) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111270062
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCC2COc3ccccc3O2)cs1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-3-17-22-13(12-25-17)8-9-20-18(19-2)21-10-14-11-23-15-6-4-5-7-16(15)24-14;/h4-7,12,14H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyNKGWNESPONIHPS-UHFFFAOYSA-N
XLogP2.87
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687606
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111270328
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111270730
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764766
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270975
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897346

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111270062) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCC2COc3ccccc3O2)cs1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NKGWNESPONIHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-3-17-22-13(12-25-17)8-9-20-18(19-2)21-10-14-11-23-15-6-4-5-7-16(15)24-14;/h4-7,12,14H,3,8-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 2.87, 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-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111270062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).