1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H29FIN5 — CID 111264800

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCc1ccccc1F.I
InChIInChI=1S/C21H28FN5.HI/c1-16-9-11-27(12-10-16)20-8-7-17(13-24-20)14-25-21(23-2)26-15-18-5-3-4-6-19(18)22;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,23,25,26);1H
InChIKeyUJIVVSQLIPJSRY-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.94
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111264800) has the molecular formula C21H29FIN5 and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111264800
Molecular FormulaC21H29FIN5
Molecular Weight497.40 g/mol
Exact Mass497.15
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCc1ccccc1F.I
InChIInChI=1S/C21H28FN5.HI/c1-16-9-11-27(12-10-16)20-8-7-17(13-24-20)14-25-21(23-2)26-15-18-5-3-4-6-19(18)22;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,23,25,26);1H
InChIKeyUJIVVSQLIPJSRY-UHFFFAOYSA-N
XLogP3.94
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.94
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-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111881818
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111215815
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111131703
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111846631
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004546
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394278
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257685
1-(2-ethylbutyl)-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111891683
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875054
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377430
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138576

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111264800) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCC(C)CC2)nc1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is UJIVVSQLIPJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5.HI/c1-16-9-11-27(12-10-16)20-8-7-17(13-24-20)14-25-21(23-2)26-15-18-5-3-4-6-19(18)22;/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111264800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).