1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111276882

IUPAC1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)26-12-11-23-20(21-2)24-15-17-5-4-10-22-19(17)27-14-13-25-3;/h4-10H,11-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyPAWGURHSVGZJSN-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.78
Rot. Bonds10

About 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111276882) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111276882
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)26-12-11-23-20(21-2)24-15-17-5-4-10-22-19(17)27-14-13-25-3;/h4-10H,11-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyPAWGURHSVGZJSN-UHFFFAOYSA-N
XLogP2.78
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.78
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'}

Analyze 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276883
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-[(5-ethylthiophen-2-yl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111957788

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111276882) is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccnc1OCCOC.I.
What is the InChIKey of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is PAWGURHSVGZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)26-12-11-23-20(21-2)24-15-17-5-4-10-22-19(17)27-14-13-25-3;/h4-10H,11-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).