1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H22F2IN5 — CID 111566770

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F.I
InChIInChI=1S/C16H21F2N5.HI/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18;/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeyKKMHGSAUWKNUDG-UHFFFAOYSA-N
MW449.29 g/mol
LogP2.58
Rot. Bonds7

About 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111566770) has the molecular formula C16H22F2IN5 and a molecular weight of 449.29 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111566770
Molecular FormulaC16H22F2IN5
Molecular Weight449.29 g/mol
Exact Mass449.09
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F.I
InChIInChI=1S/C16H21F2N5.HI/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18;/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeyKKMHGSAUWKNUDG-UHFFFAOYSA-N
XLogP2.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111566771
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903725
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111566636
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111888866
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904523
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111566845
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111566770) is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F.I.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is KKMHGSAUWKNUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5.HI/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18;/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 449.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111566770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).