1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

C15H18F2IN5O2 — CID 111845834

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nccn1C(F)F.I
InChIInChI=1S/C15H17F2N5O2.HI/c1-18-15(21-8-13-19-4-5-22(13)14(16)17)20-7-10-2-3-11-12(6-10)24-9-23-11;/h2-6,14H,7-9H2,1H3,(H2,18,20,21);1H
InChIKeyLXMLKVZZTHEAPA-UHFFFAOYSA-N
MW465.24 g/mol
LogP2.49
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111845834) has the molecular formula C15H18F2IN5O2 and a molecular weight of 465.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111845834
Molecular FormulaC15H18F2IN5O2
Molecular Weight465.24 g/mol
Exact Mass465.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nccn1C(F)F.I
InChIInChI=1S/C15H17F2N5O2.HI/c1-18-15(21-8-13-19-4-5-22(13)14(16)17)20-7-10-2-3-11-12(6-10)24-9-23-11;/h2-6,14H,7-9H2,1H3,(H2,18,20,21);1H
InChIKeyLXMLKVZZTHEAPA-UHFFFAOYSA-N
XLogP2.49
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 52.49
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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706499
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939037
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 17468387
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111845834) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LXMLKVZZTHEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2.HI/c1-18-15(21-8-13-19-4-5-22(13)14(16)17)20-7-10-2-3-11-12(6-10)24-9-23-11;/h2-6,14H,7-9H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 465.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111845834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).