1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C22H25IN4O — CID 111047653

IUPAC1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)c1.I
InChIInChI=1S/C22H24N4O.HI/c1-16-11-17(2)13-20(12-16)26-22(23)25-14-18-6-8-21(9-7-18)27-15-19-5-3-4-10-24-19;/h3-13H,14-15H2,1-2H3,(H3,23,25,26);1H
InChIKeyXIYQQOJNGZNOAG-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.82
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111047653) has the molecular formula C22H25IN4O and a molecular weight of 488.37 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111047653
Molecular FormulaC22H25IN4O
Molecular Weight488.37 g/mol
Exact Mass488.11
IUPAC Name1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)c1.I
InChIInChI=1S/C22H24N4O.HI/c1-16-11-17(2)13-20(12-16)26-22(23)25-14-18-6-8-21(9-7-18)27-15-19-5-3-4-10-24-19;/h3-13H,14-15H2,1-2H3,(H3,23,25,26);1H
InChIKeyXIYQQOJNGZNOAG-UHFFFAOYSA-N
XLogP4.82
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111047656
1-(3-ethylphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047987
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047997
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75415092
4-methyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920328

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111047653) is 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2ccc(OCc3ccccn3)cc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XIYQQOJNGZNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.HI/c1-16-11-17(2)13-20(12-16)26-22(23)25-14-18-6-8-21(9-7-18)27-15-19-5-3-4-10-24-19;/h3-13H,14-15H2,1-2H3,(H3,23,25,26);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111047653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).