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

C19H32IN3O3 — CID 111712150

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-5-16(9-11-23)13-22-19(20-4-2)21-10-8-15-6-7-17-18(12-15)25-14-24-17;/h6-7,12,16,23H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHGAXYDBFPFOWOW-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.93
Rot. Bonds10

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712150) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712150
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-5-16(9-11-23)13-22-19(20-4-2)21-10-8-15-6-7-17-18(12-15)25-14-24-17;/h6-7,12,16,23H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHGAXYDBFPFOWOW-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.93
H-Bond Donors ≤ 53
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-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
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-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111379553
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
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-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831618
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609679
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713104
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111379313
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712150) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is HGAXYDBFPFOWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-5-16(9-11-23)13-22-19(20-4-2)21-10-8-15-6-7-17-18(12-15)25-14-24-17;/h6-7,12,16,23H,3-5,8-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 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-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).