1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H19F3IN3O2 — CID 111268290

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H18F3N3O2.HI/c1-22-17(23-9-12-3-2-4-14(7-12)18(19,20)21)24-10-13-5-6-15-16(8-13)26-11-25-15;/h2-8H,9-11H2,1H3,(H2,22,23,24);1H
InChIKeyAIFMDDHDYCXHCM-UHFFFAOYSA-N
MW493.27 g/mol
LogP3.92
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268290) has the molecular formula C18H19F3IN3O2 and a molecular weight of 493.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268290
Molecular FormulaC18H19F3IN3O2
Molecular Weight493.27 g/mol
Exact Mass493.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C18H18F3N3O2.HI/c1-22-17(23-9-12-3-2-4-14(7-12)18(19,20)21)24-10-13-5-6-15-16(8-13)26-11-25-15;/h2-8H,9-11H2,1H3,(H2,22,23,24);1H
InChIKeyAIFMDDHDYCXHCM-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
1-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine
CID 3769404
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexylidene-2-fluoroethanamine
CID 23646093
1-(1,3-Benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 1243155
N'-(1,3-benzodioxol-5-ylmethyl)-4-(trifluoromethoxy)benzenecarboximidamide
CID 76328667
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145956523
1-(1,3-Benzodioxol-5-ylmethyl)-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 3509697
1-Benzo[1,3]dioxol-5-ylmethyl-1-benzyl-3-(1,1-bis-trifluoromethyl-propyl)-urea
CID 1995979
1-(1,3-Benzodioxol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
CID 11710148
Piperonylamine, N-(2-oxazolin-2-yl)-
CID 294134
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 145955382

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268290) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AIFMDDHDYCXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2.HI/c1-22-17(23-9-12-3-2-4-14(7-12)18(19,20)21)24-10-13-5-6-15-16(8-13)26-11-25-15;/h2-8H,9-11H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).