2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3OS — CID 111259040

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-19-18(21-13-17-10-7-11-23-17)20-12-15-8-5-6-9-16(15)14-22-4-2;/h5-11H,3-4,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyLUWOTGOXUAVYOG-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.16
Rot. Bonds8

About 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259040) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259040
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-3-19-18(21-13-17-10-7-11-23-17)20-12-15-8-5-6-9-16(15)14-22-4-2;/h5-11H,3-4,12-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyLUWOTGOXUAVYOG-UHFFFAOYSA-N
XLogP4.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.16
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

1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937324
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674225
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284320
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258919
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259040) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)NCc1cccs1.I.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LUWOTGOXUAVYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-3-19-18(21-13-17-10-7-11-23-17)20-12-15-8-5-6-9-16(15)14-22-4-2;/h5-11H,3-4,12-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).