1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine

C17H17BrFN3O2 — CID 111843362

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H17BrFN3O2/c1-20-17(22-9-12-7-13(19)3-4-14(12)18)21-8-11-2-5-15-16(6-11)24-10-23-15/h2-7H,8-10H2,1H3,(H2,20,21,22)
InChIKeyYROYGBKSDZXYOL-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.18
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111843362) has the molecular formula C17H17BrFN3O2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111843362
Molecular FormulaC17H17BrFN3O2
Molecular Weight394.24 g/mol
Exact Mass393.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H17BrFN3O2/c1-20-17(22-9-12-7-13(19)3-4-14(12)18)21-8-11-2-5-15-16(6-11)24-10-23-15/h2-7H,8-10H2,1H3,(H2,20,21,22)
InChIKeyYROYGBKSDZXYOL-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.18
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'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine 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)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119152965
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
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
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine (CID 111843362) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is YROYGBKSDZXYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2/c1-20-17(22-9-12-7-13(19)3-4-14(12)18)21-8-11-2-5-15-16(6-11)24-10-23-15/h2-7H,8-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 394.24 g/mol, XLogP of 3.18, 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)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111843362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).