1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H19ClFIN4 — CID 111362744

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C16H18ClFN4.HI/c1-19-16(22-11-12-6-7-15(17)21-10-12)20-9-8-13-4-2-3-5-14(13)18;/h2-7,10H,8-9,11H2,1H3,(H2,19,20,22);1H
InChIKeyTYCATKXTVXSCCA-UHFFFAOYSA-N
MW448.71 g/mol
LogP3.40
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111362744) has the molecular formula C16H19ClFIN4 and a molecular weight of 448.71 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111362744
Molecular FormulaC16H19ClFIN4
Molecular Weight448.71 g/mol
Exact Mass448.03
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C16H18ClFN4.HI/c1-19-16(22-11-12-6-7-15(17)21-10-12)20-9-8-13-4-2-3-5-14(13)18;/h2-7,10H,8-9,11H2,1H3,(H2,19,20,22);1H
InChIKeyTYCATKXTVXSCCA-UHFFFAOYSA-N
XLogP3.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-fluorophenyl)ethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111362304
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111362535
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111361795
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517080
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111362744) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCc1ccc(Cl)nc1.I.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is TYCATKXTVXSCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4.HI/c1-19-16(22-11-12-6-7-15(17)21-10-12)20-9-8-13-4-2-3-5-14(13)18;/h2-7,10H,8-9,11H2,1H3,(H2,19,20,22);1H.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 448.71 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111362744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).