2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C21H23IN4O — CID 111802501

IUPAC2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1ccc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1.I
InChIInChI=1S/C21H22N4O.HI/c1-16-10-11-17(15-24-16)12-13-23-21(22)25-18-6-5-9-20(14-18)26-19-7-3-2-4-8-19;/h2-11,14-15H,12-13H2,1H3,(H3,22,23,25);1H
InChIKeyCGWBZSNWCGDUOI-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.77
Rot. Bonds6

About 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111802501) has the molecular formula C21H23IN4O and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111802501
Molecular FormulaC21H23IN4O
Molecular Weight474.35 g/mol
Exact Mass474.09
IUPAC Name2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1ccc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1.I
InChIInChI=1S/C21H22N4O.HI/c1-16-10-11-17(15-24-16)12-13-23-21(22)25-18-6-5-9-20(14-18)26-19-7-3-2-4-8-19;/h2-11,14-15H,12-13H2,1H3,(H3,22,23,25);1H
InChIKeyCGWBZSNWCGDUOI-UHFFFAOYSA-N
XLogP4.77
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.77
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-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111800507
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111806687
1-(3-phenoxyphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine
CID 111802898
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111802501) is 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is Cc1ccc(CC/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cn1.I.
What is the InChIKey of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is CGWBZSNWCGDUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.HI/c1-16-10-11-17(15-24-16)12-13-23-21(22)25-18-6-5-9-20(14-18)26-19-7-3-2-4-8-19;/h2-11,14-15H,12-13H2,1H3,(H3,22,23,25);1H.
What are the key properties of 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111802501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).