1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C14H18FIN4 — CID 111521610

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CC1C.I
InChIInChI=1S/C14H17FN4.HI/c1-9-5-13(9)19-14(17-2)18-8-11-6-10(7-16)3-4-12(11)15;/h3-4,6,9,13H,5,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyWNXHSGJXWKEJPG-UHFFFAOYSA-N
MW388.23 g/mol
LogP2.39
Rot. Bonds3

About 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111521610) has the molecular formula C14H18FIN4 and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111521610
Molecular FormulaC14H18FIN4
Molecular Weight388.23 g/mol
Exact Mass388.06
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CC1C.I
InChIInChI=1S/C14H17FN4.HI/c1-9-5-13(9)19-14(17-2)18-8-11-6-10(7-16)3-4-12(11)15;/h3-4,6,9,13H,5,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyWNXHSGJXWKEJPG-UHFFFAOYSA-N
XLogP2.39
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111498313
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111521610) is 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCc1cc(C#N)ccc1F)NC1CC1C.I.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is WNXHSGJXWKEJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4.HI/c1-9-5-13(9)19-14(17-2)18-8-11-6-10(7-16)3-4-12(11)15;/h3-4,6,9,13H,5,8H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 388.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111521610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).