2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide

C16H24IN3O2 — CID 111604642

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC1CC1.I
InChIInChI=1S/C16H23N3O2.HI/c1-2-17-16(18-8-7-12-3-4-12)19-10-13-5-6-14-15(9-13)21-11-20-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyGJOKPBSLXITKOB-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.89
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111604642) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
PubChem CID111604642
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC1CC1.I
InChIInChI=1S/C16H23N3O2.HI/c1-2-17-16(18-8-7-12-3-4-12)19-10-13-5-6-14-15(9-13)21-11-20-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,17,18,19);1H
InChIKeyGJOKPBSLXITKOB-UHFFFAOYSA-N
XLogP2.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.89
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-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111767562

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide (CID 111604642) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC1CC1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is GJOKPBSLXITKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.HI/c1-2-17-16(18-8-7-12-3-4-12)19-10-13-5-6-14-15(9-13)21-11-20-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 417.29 g/mol, XLogP of 2.89, 6 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-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111604642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).