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

C12H26F3IN4O — CID 109472984

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

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

1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472984) has the molecular formula C12H26F3IN4O and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472984
Molecular FormulaC12H26F3IN4O
Molecular Weight426.27 g/mol
Exact Mass426.11
IUPAC Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)CCOC.I
InChIInChI=1S/C12H25F3N4O.HI/c1-4-16-11(17-6-5-12(13,14)15)18-7-8-19(2)9-10-20-3;/h4-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyLMCBDGDPJSYMQM-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472984) is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN(C)CCOC.I.
What is the InChIKey of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LMCBDGDPJSYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O.HI/c1-4-16-11(17-6-5-12(13,14)15)18-7-8-19(2)9-10-20-3;/h4-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(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-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).