1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H24F2IN3 — CID 111566698

IUPAC1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1F)NC1CCCCC1.I
InChIInChI=1S/C16H23F2N3.HI/c1-19-16(21-13-7-3-2-4-8-13)20-11-10-12-6-5-9-14(17)15(12)18;/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeyMWCIGPLLRRFJDU-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.62
Rot. Bonds4

About 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111566698) has the molecular formula C16H24F2IN3 and a molecular weight of 423.29 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111566698
Molecular FormulaC16H24F2IN3
Molecular Weight423.29 g/mol
Exact Mass423.10
IUPAC Name1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1F)NC1CCCCC1.I
InChIInChI=1S/C16H23F2N3.HI/c1-19-16(21-13-7-3-2-4-8-13)20-11-10-12-6-5-9-14(17)15(12)18;/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeyMWCIGPLLRRFJDU-UHFFFAOYSA-N
XLogP3.62
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110958992
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111566639
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111566636
1-cyclohexyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110957791
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-cyclohexyl-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 110959230
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
2-[[(cyclopentylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842415
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111566840

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111566698) is 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1F)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MWCIGPLLRRFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3.HI/c1-19-16(21-13-7-3-2-4-8-13)20-11-10-12-6-5-9-14(17)15(12)18;/h5-6,9,13H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 423.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111566698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).