1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C18H27IN4O2S — CID 111957788

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccnc2OCCOC)s1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-4-15-7-8-16(25-15)13-22-18(19-2)21-12-14-6-5-9-20-17(14)24-11-10-23-3;/h5-9H,4,10-13H2,1-3H3,(H2,19,21,22);1H
InChIKeyBOJPVEPYGUVVKV-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.21
Rot. Bonds9

About 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111957788) has the molecular formula C18H27IN4O2S and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111957788
Molecular FormulaC18H27IN4O2S
Molecular Weight490.41 g/mol
Exact Mass490.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2cccnc2OCCOC)s1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-4-15-7-8-16(25-15)13-22-18(19-2)21-12-14-6-5-9-20-17(14)24-11-10-23-3;/h5-9H,4,10-13H2,1-3H3,(H2,19,21,22);1H
InChIKeyBOJPVEPYGUVVKV-UHFFFAOYSA-N
XLogP3.21
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111531926
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111957039
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276882
1-[(1-ethylcyclobutyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109469674
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111534029

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111957788) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2cccnc2OCCOC)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BOJPVEPYGUVVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.HI/c1-4-15-7-8-16(25-15)13-22-18(19-2)21-12-14-6-5-9-20-17(14)24-11-10-23-3;/h5-9H,4,10-13H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111957788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).