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

C20H26IN3O3 — CID 111380376

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H25N3O3.HI/c1-2-21-20(23-12-16-5-3-4-6-17(16)13-24)22-10-9-15-7-8-18-19(11-15)26-14-25-18;/h3-8,11,24H,2,9-10,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyMWAFPAXCUMUODR-UHFFFAOYSA-N
MW483.35 g/mol
LogP2.82
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111380376) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111380376
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H25N3O3.HI/c1-2-21-20(23-12-16-5-3-4-6-17(16)13-24)22-10-9-15-7-8-18-19(11-15)26-14-25-18;/h3-8,11,24H,2,9-10,12-14H2,1H3,(H2,21,22,23);1H
InChIKeyMWAFPAXCUMUODR-UHFFFAOYSA-N
XLogP2.82
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 52.82
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-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216899
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111380236
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111776088
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111380376) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CO)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MWAFPAXCUMUODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.HI/c1-2-21-20(23-12-16-5-3-4-6-17(16)13-24)22-10-9-15-7-8-18-19(11-15)26-14-25-18;/h3-8,11,24H,2,9-10,12-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 2.82, 7 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-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111380376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).