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

C22H25IN4O3 — CID 111051115

IUPAC2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(C/N=C(\N)Nc3cccc(OC)c3)ccn2)cc1.I
InChIInChI=1S/C22H24N4O3.HI/c1-3-28-18-7-9-19(10-8-18)29-21-13-16(11-12-24-21)15-25-22(23)26-17-5-4-6-20(14-17)27-2;/h4-14H,3,15H2,1-2H3,(H3,23,25,26);1H
InChIKeyCTZVBZZQSZDLLF-UHFFFAOYSA-N
MW520.37 g/mol
LogP4.83
Rot. Bonds8

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

2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111051115) has the molecular formula C22H25IN4O3 and a molecular weight of 520.37 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111051115
Molecular FormulaC22H25IN4O3
Molecular Weight520.37 g/mol
Exact Mass520.10
IUPAC Name2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(C/N=C(\N)Nc3cccc(OC)c3)ccn2)cc1.I
InChIInChI=1S/C22H24N4O3.HI/c1-3-28-18-7-9-19(10-8-18)29-21-13-16(11-12-24-21)15-25-22(23)26-17-5-4-6-20(14-17)27-2;/h4-14H,3,15H2,1-2H3,(H3,23,25,26);1H
InChIKeyCTZVBZZQSZDLLF-UHFFFAOYSA-N
XLogP4.83
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
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-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111051115) is 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCOc1ccc(Oc2cc(C/N=C(\N)Nc3cccc(OC)c3)ccn2)cc1.I.
What is the InChIKey of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is CTZVBZZQSZDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.HI/c1-3-28-18-7-9-19(10-8-18)29-21-13-16(11-12-24-21)15-25-22(23)26-17-5-4-6-20(14-17)27-2;/h4-14H,3,15H2,1-2H3,(H3,23,25,26);1H.
What are the key properties of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 520.37 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111051115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).