2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H27IN4OS — CID 111957030

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCc1ccc(CC)s1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-15-9-10-16(24-15)13-22-18(19-5-2)21-12-14-8-7-11-20-17(14)23-6-3;/h7-11H,4-6,12-13H2,1-3H3,(H2,19,21,22);1H
InChIKeySDDFBVZAGSHLHT-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.98
Rot. Bonds8

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111957030) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111957030
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCc1ccc(CC)s1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-15-9-10-16(24-15)13-22-18(19-5-2)21-12-14-8-7-11-20-17(14)23-6-3;/h7-11H,4-6,12-13H2,1-3H3,(H2,19,21,22);1H
InChIKeySDDFBVZAGSHLHT-UHFFFAOYSA-N
XLogP3.98
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.98
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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897858
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522233
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111536194
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111175173
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536195
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676143
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111957030) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCc1ccc(CC)s1.I.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SDDFBVZAGSHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-4-15-9-10-16(24-15)13-22-18(19-5-2)21-12-14-8-7-11-20-17(14)23-6-3;/h7-11H,4-6,12-13H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).