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

C22H24FIN4O — CID 111233262

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C22H23FN4O.HI/c1-24-22(26-14-17-7-9-20(23)10-8-17)27-15-19-11-12-25-21(13-19)28-16-18-5-3-2-4-6-18;/h2-13H,14-16H2,1H3,(H2,24,26,27);1H
InChIKeyBGGOXKCOJYWFFI-UHFFFAOYSA-N
MW506.36 g/mol
LogP4.28
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111233262) has the molecular formula C22H24FIN4O and a molecular weight of 506.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111233262
Molecular FormulaC22H24FIN4O
Molecular Weight506.36 g/mol
Exact Mass506.10
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccnc(OCc2ccccc2)c1.I
InChIInChI=1S/C22H23FN4O.HI/c1-24-22(26-14-17-7-9-20(23)10-8-17)27-15-19-11-12-25-21(13-19)28-16-18-5-3-2-4-6-18;/h2-13H,14-16H2,1H3,(H2,24,26,27);1H
InChIKeyBGGOXKCOJYWFFI-UHFFFAOYSA-N
XLogP4.28
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.28
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-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111898597
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111233262) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCc1ccnc(OCc2ccccc2)c1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is BGGOXKCOJYWFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.HI/c1-24-22(26-14-17-7-9-20(23)10-8-17)27-15-19-11-12-25-21(13-19)28-16-18-5-3-2-4-6-18;/h2-13H,14-16H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 506.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).