2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C16H24F2IN3O — CID 111901640

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCC1CCCO1.I
InChIInChI=1S/C16H23F2N3O.HI/c1-2-19-16(20-8-7-14-4-3-9-22-14)21-11-12-10-13(17)5-6-15(12)18;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyUAQIMGXUFARMRZ-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.21
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111901640) has the molecular formula C16H24F2IN3O and a molecular weight of 439.29 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111901640
Molecular FormulaC16H24F2IN3O
Molecular Weight439.29 g/mol
Exact Mass439.09
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCC1CCCO1.I
InChIInChI=1S/C16H23F2N3O.HI/c1-2-19-16(20-8-7-14-4-3-9-22-14)21-11-12-10-13(17)5-6-15(12)18;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyUAQIMGXUFARMRZ-UHFFFAOYSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.21
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

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111847014
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691
2-cyclopentyl-N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901973
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901956
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857662
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111901640) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCCC1CCCO1.I.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UAQIMGXUFARMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O.HI/c1-2-19-16(20-8-7-14-4-3-9-22-14)21-11-12-10-13(17)5-6-15(12)18;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 439.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111901640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).