2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C15H28F2IN5O — CID 111401250

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCCOCC(C)C.I
InChIInChI=1S/C15H27F2N5O.HI/c1-4-18-15(20-6-5-9-23-11-12(2)3)21-10-13-19-7-8-22(13)14(16)17;/h7-8,12,14H,4-6,9-11H2,1-3H3,(H2,18,20,21);1H
InChIKeyOJSZDKRWYSHUDW-UHFFFAOYSA-N
MW459.32 g/mol
LogP3.01
Rot. Bonds10

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401250) has the molecular formula C15H28F2IN5O and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401250
Molecular FormulaC15H28F2IN5O
Molecular Weight459.32 g/mol
Exact Mass459.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCCOCC(C)C.I
InChIInChI=1S/C15H27F2N5O.HI/c1-4-18-15(20-6-5-9-23-11-12(2)3)21-10-13-19-7-8-22(13)14(16)17;/h7-8,12,14H,4-6,9-11H2,1-3H3,(H2,18,20,21);1H
InChIKeyOJSZDKRWYSHUDW-UHFFFAOYSA-N
XLogP3.01
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464351
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464352
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348049
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256010
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111402146
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401250) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)NCCCOCC(C)C.I.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is OJSZDKRWYSHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N5O.HI/c1-4-18-15(20-6-5-9-23-11-12(2)3)21-10-13-19-7-8-22(13)14(16)17;/h7-8,12,14H,4-6,9-11H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 459.32 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).