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

C17H22FIN4O — CID 111228372

IUPAC1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C17H21FN4O.HI/c1-3-8-21-17(19-2)22-11-13-6-7-16(15(18)10-13)23-14-5-4-9-20-12-14;/h4-7,9-10,12H,3,8,11H2,1-2H3,(H2,19,21,22);1H
InChIKeyJDPDJZOKHZDCRS-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.71
Rot. Bonds6

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

1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111228372) has the molecular formula C17H22FIN4O and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111228372
Molecular FormulaC17H22FIN4O
Molecular Weight444.29 g/mol
Exact Mass444.08
IUPAC Name1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C17H21FN4O.HI/c1-3-8-21-17(19-2)22-11-13-6-7-16(15(18)10-13)23-14-5-4-9-20-12-14;/h4-7,9-10,12H,3,8,11H2,1-2H3,(H2,19,21,22);1H
InChIKeyJDPDJZOKHZDCRS-UHFFFAOYSA-N
XLogP3.71
TPSA58.54 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 ≤ 53.71
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-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-pentylguanidine
CID 111129359
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135152
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881998
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(2,5-difluorophenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111903459
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402035
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111880107
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237695
3-[2-[[N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633499

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111228372) is 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is JDPDJZOKHZDCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O.HI/c1-3-8-21-17(19-2)22-11-13-6-7-16(15(18)10-13)23-14-5-4-9-20-12-14;/h4-7,9-10,12H,3,8,11H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 444.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111228372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).