2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide

C16H18IN3O2 — CID 110913853

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H17N3O2.HI/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14;/h1-7,10H,8-9,11H2,(H3,17,18,19);1H
InChIKeyFRSRSJROBOLDAY-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.00
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide (PubChem CID 110913853) has the molecular formula C16H18IN3O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
PubChem CID110913853
Molecular FormulaC16H18IN3O2
Molecular Weight411.24 g/mol
Exact Mass411.04
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H17N3O2.HI/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14;/h1-7,10H,8-9,11H2,(H3,17,18,19);1H
InChIKeyFRSRSJROBOLDAY-UHFFFAOYSA-N
XLogP3.00
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.00
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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(2-naphthalen-2-ylethyl)-1-phenylguanidine
CID 110926253
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111811277
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110017725
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide (CID 110913853) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide?
The InChIKey is FRSRSJROBOLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.HI/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14;/h1-7,10H,8-9,11H2,(H3,17,18,19);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide has a molecular weight of 411.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110913853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).