2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C17H22FIN4O — CID 111083134

IUPAC2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C17H21FN4O.HI/c1-12(2)9-21-17(19)22-10-13-5-6-16(15(18)8-13)23-14-4-3-7-20-11-14;/h3-8,11-12H,9-10H2,1-2H3,(H3,19,21,22);1H
InChIKeyOHMVMVCNRHDZIM-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.69
Rot. Bonds6

About 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111083134) has the molecular formula C17H22FIN4O and a molecular weight of 444.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111083134
Molecular FormulaC17H22FIN4O
Molecular Weight444.29 g/mol
Exact Mass444.08
IUPAC Name2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C17H21FN4O.HI/c1-12(2)9-21-17(19)22-10-13-5-6-16(15(18)8-13)23-14-4-3-7-20-11-14;/h3-8,11-12H,9-10H2,1-2H3,(H3,19,21,22);1H
InChIKeyOHMVMVCNRHDZIM-UHFFFAOYSA-N
XLogP3.69
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.69
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-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111083165
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083112
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110920995
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111202249
N'-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111083185
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713223
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111083134) is 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccc(Oc2cccnc2)c(F)c1.I.
What is the InChIKey of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is OHMVMVCNRHDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O.HI/c1-12(2)9-21-17(19)22-10-13-5-6-16(15(18)8-13)23-14-4-3-7-20-11-14;/h3-8,11-12H,9-10H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 444.29 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111083134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).