1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

C13H15BrIN3O2 — CID 119149243

IUPAC1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1cc(Br)c2c(c1)OCO2.I
InChIInChI=1S/C13H14BrN3O2.HI/c1-3-4-16-13(15-2)17-7-9-5-10(14)12-11(6-9)18-8-19-12;/h1,5-6H,4,7-8H2,2H3,(H2,15,16,17);1H
InChIKeyNGTOOPCZIFIWSK-UHFFFAOYSA-N
MW452.09 g/mol
LogP2.09
Rot. Bonds3

About 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119149243) has the molecular formula C13H15BrIN3O2 and a molecular weight of 452.09 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119149243
Molecular FormulaC13H15BrIN3O2
Molecular Weight452.09 g/mol
Exact Mass450.94
IUPAC Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1cc(Br)c2c(c1)OCO2.I
InChIInChI=1S/C13H14BrN3O2.HI/c1-3-4-16-13(15-2)17-7-9-5-10(14)12-11(6-9)18-8-19-12;/h1,5-6H,4,7-8H2,2H3,(H2,15,16,17);1H
InChIKeyNGTOOPCZIFIWSK-UHFFFAOYSA-N
XLogP2.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 52.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;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)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939028
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848935
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391941
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700448
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111007133
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 119151807

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (CID 119149243) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCc1cc(Br)c2c(c1)OCO2.I.
What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is NGTOOPCZIFIWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2.HI/c1-3-4-16-13(15-2)17-7-9-5-10(14)12-11(6-9)18-8-19-12;/h1,5-6H,4,7-8H2,2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 452.09 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119149243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).