1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

C16H28F2IN5 — CID 111608667

IUPAC1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1nccn1C(F)F.I
InChIInChI=1S/C16H27F2N5.HI/c1-19-16(21-9-5-4-8-13-6-2-3-7-13)22-12-14-20-10-11-23(14)15(17)18;/h10-11,13,15H,2-9,12H2,1H3,(H2,19,21,22);1H
InChIKeyFWFSYLNYMGLTRZ-UHFFFAOYSA-N
MW455.34 g/mol
LogP3.92
Rot. Bonds8

About 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111608667) has the molecular formula C16H28F2IN5 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111608667
Molecular FormulaC16H28F2IN5
Molecular Weight455.34 g/mol
Exact Mass455.14
IUPAC Name1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCc1nccn1C(F)F.I
InChIInChI=1S/C16H27F2N5.HI/c1-19-16(21-9-5-4-8-13-6-2-3-7-13)22-12-14-20-10-11-23(14)15(17)18;/h10-11,13,15H,2-9,12H2,1H3,(H2,19,21,22);1H
InChIKeyFWFSYLNYMGLTRZ-UHFFFAOYSA-N
XLogP3.92
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-cyclopentylpropyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111946466
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256676
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549220
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[3-(2,4-dichlorophenyl)propyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111720269
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532070
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403487

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111608667) is 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCC1CCCC1)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FWFSYLNYMGLTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N5.HI/c1-19-16(21-9-5-4-8-13-6-2-3-7-13)22-12-14-20-10-11-23(14)15(17)18;/h10-11,13,15H,2-9,12H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111608667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).