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

C20H27FIN5 — CID 111877876

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccnc(N2CCCCC2)c1.I
InChIInChI=1S/C20H26FN5.HI/c1-22-20(24-14-16-6-5-7-18(21)12-16)25-15-17-8-9-23-19(13-17)26-10-3-2-4-11-26;/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyJFESIZFVNQNXFN-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.69
Rot. Bonds5

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111877876) has the molecular formula C20H27FIN5 and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111877876
Molecular FormulaC20H27FIN5
Molecular Weight483.37 g/mol
Exact Mass483.13
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccnc(N2CCCCC2)c1.I
InChIInChI=1S/C20H26FN5.HI/c1-22-20(24-14-16-6-5-7-18(21)12-16)25-15-17-8-9-23-19(13-17)26-10-3-2-4-11-26;/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyJFESIZFVNQNXFN-UHFFFAOYSA-N
XLogP3.69
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
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

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109445378
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471543
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111766174

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111877876) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(F)c1)NCc1ccnc(N2CCCCC2)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is JFESIZFVNQNXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5.HI/c1-22-20(24-14-16-6-5-7-18(21)12-16)25-15-17-8-9-23-19(13-17)26-10-3-2-4-11-26;/h5-9,12-13H,2-4,10-11,14-15H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111877876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).