1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C17H23FIN5 — CID 111079972

IUPAC1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1nccn1-c1ccc(C/N=C(\N)NCC2CCC2)cc1F.I
InChIInChI=1S/C17H22FN5.HI/c1-12-20-7-8-23(12)16-6-5-14(9-15(16)18)11-22-17(19)21-10-13-3-2-4-13;/h5-9,13H,2-4,10-11H2,1H3,(H3,19,21,22);1H
InChIKeyIDDJEGQNWJWJPW-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.14
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079972) has the molecular formula C17H23FIN5 and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111079972
Molecular FormulaC17H23FIN5
Molecular Weight443.31 g/mol
Exact Mass443.10
IUPAC Name1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1nccn1-c1ccc(C/N=C(\N)NCC2CCC2)cc1F.I
InChIInChI=1S/C17H22FN5.HI/c1-12-20-7-8-23(12)16-6-5-14(9-15(16)18)11-22-17(19)21-10-13-3-2-4-13;/h5-9,13H,2-4,10-11H2,1H3,(H3,19,21,22);1H
InChIKeyIDDJEGQNWJWJPW-UHFFFAOYSA-N
XLogP3.14
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.14
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

2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111079935
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721416
2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716
N-[2-[[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927266
ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993068
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207819
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643994

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111079972) is 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide is Cc1nccn1-c1ccc(C/N=C(\N)NCC2CCC2)cc1F.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IDDJEGQNWJWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5.HI/c1-12-20-7-8-23(12)16-6-5-14(9-15(16)18)11-22-17(19)21-10-13-3-2-4-13;/h5-9,13H,2-4,10-11H2,1H3,(H3,19,21,22);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 443.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).