1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C20H25FIN3O2 — CID 111846164

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C20H24FN3O2.HI/c1-20(2,15-6-4-5-7-16(15)21)12-24-19(22-3)23-11-14-8-9-17-18(10-14)26-13-25-17;/h4-10H,11-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyNINUAERHTIWCBO-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.82
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111846164) has the molecular formula C20H25FIN3O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111846164
Molecular FormulaC20H25FIN3O2
Molecular Weight485.34 g/mol
Exact Mass485.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCC(C)(C)c1ccccc1F.I
InChIInChI=1S/C20H24FN3O2.HI/c1-20(2,15-6-4-5-7-16(15)21)12-24-19(22-3)23-11-14-8-9-17-18(10-14)26-13-25-17;/h4-10H,11-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyNINUAERHTIWCBO-UHFFFAOYSA-N
XLogP3.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.82
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'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566804
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine
CID 111566805
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940515
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249538
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111846164) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCC(C)(C)c1ccccc1F.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is NINUAERHTIWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2.HI/c1-20(2,15-6-4-5-7-16(15)21)12-24-19(22-3)23-11-14-8-9-17-18(10-14)26-13-25-17;/h4-10H,11-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 485.34 g/mol, XLogP of 3.82, 5 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)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111846164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).