1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H25F3IN3O2 — CID 109473962

IUPAC1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCCC(F)(F)F.I
InChIInChI=1S/C12H24F3N3O2.HI/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-8-20-10-9-19-2;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyFVGBINGCCVOVLC-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.16
Rot. Bonds10

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473962) has the molecular formula C12H25F3IN3O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473962
Molecular FormulaC12H25F3IN3O2
Molecular Weight427.25 g/mol
Exact Mass427.09
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NCCC(F)(F)F.I
InChIInChI=1S/C12H24F3N3O2.HI/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-8-20-10-9-19-2;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyFVGBINGCCVOVLC-UHFFFAOYSA-N
XLogP2.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.16
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

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine
CID 111126129
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473962) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCCCOCCOC)NCCC(F)(F)F.I.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FVGBINGCCVOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2.HI/c1-16-11(18-7-5-12(13,14)15)17-6-3-4-8-20-10-9-19-2;/h3-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 427.25 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).