1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C21H23IN4O — CID 75415092

IUPAC1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1ccccc1
InChIInChI=1S/C21H22N4O.HI/c22-21(24-14-17-7-2-1-3-8-17)25-15-18-9-6-11-20(13-18)26-16-19-10-4-5-12-23-19;/h1-13H,14-16H2,(H3,22,24,25);1H
InChIKeyGRZMQHGUXQZKEF-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.88
Rot. Bonds7

About 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 75415092) has the molecular formula C21H23IN4O and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID75415092
Molecular FormulaC21H23IN4O
Molecular Weight474.35 g/mol
Exact Mass474.09
IUPAC Name1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1ccccc1
InChIInChI=1S/C21H22N4O.HI/c22-21(24-14-17-7-2-1-3-8-17)25-15-18-9-6-11-20(13-18)26-16-19-10-4-5-12-23-19;/h1-13H,14-16H2,(H3,22,24,25);1H
InChIKeyGRZMQHGUXQZKEF-UHFFFAOYSA-N
XLogP3.88
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.88
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'}

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Related Compounds

1-(3-ethylphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047987
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047997
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
1,2-dimethyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110893221
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111131700
1-tert-butyl-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110964128
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 75415092) is 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GRZMQHGUXQZKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.HI/c22-21(24-14-17-7-2-1-3-8-17)25-15-18-9-6-11-20(13-18)26-16-19-10-4-5-12-23-19;/h1-13H,14-16H2,(H3,22,24,25);1H.
What are the key properties of 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 75415092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).