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

C21H24IN5O — CID 109394682

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(C)c1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)n1.I
InChIInChI=1S/C21H23N5O.HI/c1-26(2)20-13-7-9-17(24-20)15-23-21(22)25-16-8-6-12-19(14-16)27-18-10-4-3-5-11-18;/h3-14H,15H2,1-2H3,(H3,22,23,25);1H
InChIKeyABCPFJSLMRDJOM-UHFFFAOYSA-N
MW489.36 g/mol
LogP4.48
Rot. Bonds6

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 109394682) has the molecular formula C21H24IN5O and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID109394682
Molecular FormulaC21H24IN5O
Molecular Weight489.36 g/mol
Exact Mass489.10
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(C)c1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)n1.I
InChIInChI=1S/C21H23N5O.HI/c1-26(2)20-13-7-9-17(24-20)15-23-21(22)25-16-8-6-12-19(14-16)27-18-10-4-3-5-11-18;/h3-14H,15H2,1-2H3,(H3,22,23,25);1H
InChIKeyABCPFJSLMRDJOM-UHFFFAOYSA-N
XLogP4.48
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.48
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-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111822384
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide
CID 110018014
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599877
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 109394682) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is CN(C)c1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)n1.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is ABCPFJSLMRDJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.HI/c1-26(2)20-13-7-9-17(24-20)15-23-21(22)25-16-8-6-12-19(14-16)27-18-10-4-3-5-11-18;/h3-14H,15H2,1-2H3,(H3,22,23,25);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 489.36 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 109394682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).