2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide

C12H16IN3O2 — CID 75418972

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C12H15N3O2.HI/c1-2-5-14-12(13)15-7-9-3-4-10-11(6-9)17-8-16-10;/h2-4,6H,1,5,7-8H2,(H3,13,14,15);1H
InChIKeyADFLCAACQZMYAE-UHFFFAOYSA-N
MW361.18 g/mol
LogP1.62
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide (PubChem CID 75418972) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
PubChem CID75418972
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C12H15N3O2.HI/c1-2-5-14-12(13)15-7-9-3-4-10-11(6-9)17-8-16-10;/h2-4,6H,1,5,7-8H2,(H3,13,14,15);1H
InChIKeyADFLCAACQZMYAE-UHFFFAOYSA-N
XLogP1.62
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 51.62
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide (CID 75418972) is 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is ADFLCAACQZMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.HI/c1-2-5-14-12(13)15-7-9-3-4-10-11(6-9)17-8-16-10;/h2-4,6H,1,5,7-8H2,(H3,13,14,15);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 361.18 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 75418972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).