1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H26F3IN4O — CID 109474942

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F.I
InChIInChI=1S/C12H25F3N4O.HI/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3;/h4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVLZIWOOUTJAAQW-UHFFFAOYSA-N
MW426.27 g/mol
LogP1.69
Rot. Bonds9

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474942) has the molecular formula C12H26F3IN4O and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474942
Molecular FormulaC12H26F3IN4O
Molecular Weight426.27 g/mol
Exact Mass426.11
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F.I
InChIInChI=1S/C12H25F3N4O.HI/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3;/h4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyVLZIWOOUTJAAQW-UHFFFAOYSA-N
XLogP1.69
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 51.69
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-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377600
N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378645
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379437
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474942) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is VLZIWOOUTJAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O.HI/c1-16-11(18-7-5-12(13,14)15)17-6-4-8-19(2)9-10-20-3;/h4-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 426.27 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).