2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C12H19IN4O — CID 136726358

IUPAC2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(O)c1ccncc1.I
InChIInChI=1S/C12H18N4O.HI/c1-9(2)7-15-12(13)16-8-11(17)10-3-5-14-6-4-10;/h3-6,11,17H,1,7-8H2,2H3,(H3,13,15,16);1H
InChIKeyXNGSCCYXMMXSHO-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.21
Rot. Bonds5

About 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 136726358) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID136726358
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(O)c1ccncc1.I
InChIInChI=1S/C12H18N4O.HI/c1-9(2)7-15-12(13)16-8-11(17)10-3-5-14-6-4-10;/h3-6,11,17H,1,7-8H2,2H3,(H3,13,15,16);1H
InChIKeyXNGSCCYXMMXSHO-UHFFFAOYSA-N
XLogP1.21
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.21
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
CID 137062636
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
CID 136922434
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
2-(3-methyl-2-phenylbutyl)-1-(2-methylprop-2-enyl)guanidine
CID 136921150
2-[2-(4-fluorophenyl)-2-methoxyethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136926778
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136924607
1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 136926885
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(2-methylprop-2-enyl)guanidine
CID 136924041
1-(2-methylprop-2-enyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119969
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136921177
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067385
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 136726358) is 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(O)c1ccncc1.I.
What is the InChIKey of 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is XNGSCCYXMMXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.HI/c1-9(2)7-15-12(13)16-8-11(17)10-3-5-14-6-4-10;/h3-6,11,17H,1,7-8H2,2H3,(H3,13,15,16);1H.
What are the key properties of 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 362.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-pyridin-4-ylethyl)-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 136726358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).