1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H27IN4O2 — CID 111059534

IUPAC1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-3-15-28-20-8-4-5-9-21(20)29-22-18(7-6-14-25-22)16-26-23(24)27-19-12-10-17(2)11-13-19;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H
InChIKeyJTLYKDCIKQFYQL-UHFFFAOYSA-N
MW518.40 g/mol
LogP5.52
Rot. Bonds8

About 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111059534) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111059534
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC Name1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C23H26N4O2.HI/c1-3-15-28-20-8-4-5-9-21(20)29-22-18(7-6-14-25-22)16-26-23(24)27-19-12-10-17(2)11-13-19;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H
InChIKeyJTLYKDCIKQFYQL-UHFFFAOYSA-N
XLogP5.52
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
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-(4-methylphenyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070711
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111055962
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670
1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111125911
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111050696
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111083402

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111059534) is 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1C/N=C(\N)Nc1ccc(C)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is JTLYKDCIKQFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-3-15-28-20-8-4-5-9-21(20)29-22-18(7-6-14-25-22)16-26-23(24)27-19-12-10-17(2)11-13-19;/h4-14H,3,15-16H2,1-2H3,(H3,24,26,27);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).