1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C23H27IN4O4 — CID 111051153

IUPAC1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(C/N=C(\N)Nc3ccc(OC)c(OC)c3)ccn2)cc1.I
InChIInChI=1S/C23H26N4O4.HI/c1-4-30-18-6-8-19(9-7-18)31-22-13-16(11-12-25-22)15-26-23(24)27-17-5-10-20(28-2)21(14-17)29-3;/h5-14H,4,15H2,1-3H3,(H3,24,26,27);1H
InChIKeyGCYJIETVJMCDAW-UHFFFAOYSA-N
MW550.40 g/mol
LogP4.83
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111051153) has the molecular formula C23H27IN4O4 and a molecular weight of 550.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111051153
Molecular FormulaC23H27IN4O4
Molecular Weight550.40 g/mol
Exact Mass550.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(C/N=C(\N)Nc3ccc(OC)c(OC)c3)ccn2)cc1.I
InChIInChI=1S/C23H26N4O4.HI/c1-4-30-18-6-8-19(9-7-18)31-22-13-16(11-12-25-22)15-26-23(24)27-17-5-10-20(28-2)21(14-17)29-3;/h5-14H,4,15H2,1-3H3,(H3,24,26,27);1H
InChIKeyGCYJIETVJMCDAW-UHFFFAOYSA-N
XLogP4.83
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111051115
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051125
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111807569
1-(3,4-dimethoxyphenyl)-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808125
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111071700
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
CID 111091728
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111051153) is 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is CCOc1ccc(Oc2cc(C/N=C(\N)Nc3ccc(OC)c(OC)c3)ccn2)cc1.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is GCYJIETVJMCDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4.HI/c1-4-30-18-6-8-19(9-7-18)31-22-13-16(11-12-25-22)15-26-23(24)27-17-5-10-20(28-2)21(14-17)29-3;/h5-14H,4,15H2,1-3H3,(H3,24,26,27);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 550.40 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).