1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H21IN4O2 — CID 111790341

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C16H20N4O2.HI/c1-17-16(20-11-13-5-3-4-8-18-13)19-10-12-9-14(22-2)6-7-15(12)21;/h3-9,21H,10-11H2,1-2H3,(H2,17,19,20);1H
InChIKeyXTFYGESLILCZAH-UHFFFAOYSA-N
MW428.27 g/mol
LogP2.28
Rot. Bonds5

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111790341) has the molecular formula C16H21IN4O2 and a molecular weight of 428.27 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111790341
Molecular FormulaC16H21IN4O2
Molecular Weight428.27 g/mol
Exact Mass428.07
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C16H20N4O2.HI/c1-17-16(20-11-13-5-3-4-8-18-13)19-10-12-9-14(22-2)6-7-15(12)21;/h3-9,21H,10-11H2,1-2H3,(H2,17,19,20);1H
InChIKeyXTFYGESLILCZAH-UHFFFAOYSA-N
XLogP2.28
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798507
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111790341) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCc1cc(OC)ccc1O.I.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is XTFYGESLILCZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.HI/c1-17-16(20-11-13-5-3-4-8-18-13)19-10-12-9-14(22-2)6-7-15(12)21;/h3-9,21H,10-11H2,1-2H3,(H2,17,19,20);1H.
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 428.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).