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

C23H27IN4O3 — CID 111059510

IUPAC1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccccc1OC.I
InChIInChI=1S/C23H26N4O3.HI/c1-3-15-29-20-12-6-7-13-21(20)30-22-17(9-8-14-25-22)16-26-23(24)27-18-10-4-5-11-19(18)28-2;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H
InChIKeyWJTLOYCROLERLB-UHFFFAOYSA-N
MW534.40 g/mol
LogP5.22
Rot. Bonds9

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

1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111059510) has the molecular formula C23H27IN4O3 and a molecular weight of 534.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111059510
Molecular FormulaC23H27IN4O3
Molecular Weight534.40 g/mol
Exact Mass534.11
IUPAC Name1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccccc1OC.I
InChIInChI=1S/C23H26N4O3.HI/c1-3-15-29-20-12-6-7-13-21(20)30-22-17(9-8-14-25-22)16-26-23(24)27-18-10-4-5-11-19(18)28-2;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H
InChIKeyWJTLOYCROLERLB-UHFFFAOYSA-N
XLogP5.22
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 55.22
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

1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111083416
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259
1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111125911
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111059510) is 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccccc1OC.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is WJTLOYCROLERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.HI/c1-3-15-29-20-12-6-7-13-21(20)30-22-17(9-8-14-25-22)16-26-23(24)27-18-10-4-5-11-19(18)28-2;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 534.40 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).