1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

C17H26IN3O3 — CID 111831618

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H25N3O3.HI/c1-3-18-16(20-9-17(2)10-21-11-17)19-7-6-13-4-5-14-15(8-13)23-12-22-14;/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUPCKESLGLDJEKI-UHFFFAOYSA-N
MW447.32 g/mol
LogP2.17
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111831618) has the molecular formula C17H26IN3O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111831618
Molecular FormulaC17H26IN3O3
Molecular Weight447.32 g/mol
Exact Mass447.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C17H25N3O3.HI/c1-3-18-16(20-9-17(2)10-21-11-17)19-7-6-13-4-5-14-15(8-13)23-12-22-14;/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUPCKESLGLDJEKI-UHFFFAOYSA-N
XLogP2.17
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789963
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609679
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (CID 111831618) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(C)COC1)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UPCKESLGLDJEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.HI/c1-3-18-16(20-9-17(2)10-21-11-17)19-7-6-13-4-5-14-15(8-13)23-12-22-14;/h4-5,8H,3,6-7,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111831618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).