1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

C17H25IN6O2 — CID 111319889

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N(C)Cc1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H24N6O2.HI/c1-12-20-21-16(23(12)4)10-19-17(18-2)22(3)11-13-5-6-14-15(9-13)25-8-7-24-14;/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19);1H
InChIKeyALOIUOXYELXDDK-UHFFFAOYSA-N
MW472.33 g/mol
LogP1.72
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111319889) has the molecular formula C17H25IN6O2 and a molecular weight of 472.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111319889
Molecular FormulaC17H25IN6O2
Molecular Weight472.33 g/mol
Exact Mass472.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N(C)Cc1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H24N6O2.HI/c1-12-20-21-16(23(12)4)10-19-17(18-2)22(3)11-13-5-6-14-15(9-13)25-8-7-24-14;/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19);1H
InChIKeyALOIUOXYELXDDK-UHFFFAOYSA-N
XLogP1.72
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
1-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methylguanidine;hydroiodide
CID 111367858
2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111306041
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562559
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111368059
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285013
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306225
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498841

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111319889) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N(C)Cc1ccc2c(c1)OCCO2.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ALOIUOXYELXDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.HI/c1-12-20-21-16(23(12)4)10-19-17(18-2)22(3)11-13-5-6-14-15(9-13)25-8-7-24-14;/h5-6,9H,7-8,10-11H2,1-4H3,(H,18,19);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 472.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111319889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).