2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C17H23IN4O — CID 111802395

IUPAC2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCc1cccnc1C/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-12(2)22-15-8-6-14(7-9-15)21-17(18)20-11-16-13(3)5-4-10-19-16;/h4-10,12H,11H2,1-3H3,(H3,18,20,21);1H
InChIKeyJYLQGSGPDTTWIV-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.72
Rot. Bonds5

About 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111802395) has the molecular formula C17H23IN4O and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111802395
Molecular FormulaC17H23IN4O
Molecular Weight426.30 g/mol
Exact Mass426.09
IUPAC Name2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCc1cccnc1C/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C17H22N4O.HI/c1-12(2)22-15-8-6-14(7-9-15)21-17(18)20-11-16-13(3)5-4-10-19-16;/h4-10,12H,11H2,1-3H3,(H3,18,20,21);1H
InChIKeyJYLQGSGPDTTWIV-UHFFFAOYSA-N
XLogP3.72
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.72
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

2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
2-[(3-methyl-2-pyridinyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802407
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111814003
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-(2,6-diethylphenyl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111802358
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
2-[(5-methylthiophen-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111046053
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111034506
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111802395) is 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is Cc1cccnc1C/N=C(\N)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is JYLQGSGPDTTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.HI/c1-12(2)22-15-8-6-14(7-9-15)21-17(18)20-11-16-13(3)5-4-10-19-16;/h4-10,12H,11H2,1-3H3,(H3,18,20,21);1H.
What are the key properties of 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 426.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111802395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).