1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H20FIN4O2 — CID 111498841

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H19FN4O2.HI/c1-22-19(23-10-15-7-13(9-21)3-5-16(15)20)24(2)11-14-4-6-17-18(8-14)26-12-25-17;/h3-8H,10-12H2,1-2H3,(H,22,23);1H
InChIKeyYFPQULHQTNHCSZ-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.25
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111498841) has the molecular formula C19H20FIN4O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111498841
Molecular FormulaC19H20FIN4O2
Molecular Weight482.30 g/mol
Exact Mass482.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H19FN4O2.HI/c1-22-19(23-10-15-7-13(9-21)3-5-16(15)20)24(2)11-14-4-6-17-18(8-14)26-12-25-17;/h3-8H,10-12H2,1-2H3,(H,22,23);1H
InChIKeyYFPQULHQTNHCSZ-UHFFFAOYSA-N
XLogP3.25
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498286
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
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
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111498841) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1cc(C#N)ccc1F)N(C)Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is YFPQULHQTNHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2.HI/c1-22-19(23-10-15-7-13(9-21)3-5-16(15)20)24(2)11-14-4-6-17-18(8-14)26-12-25-17;/h3-8H,10-12H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 482.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111498841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).