1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C12H25F3IN3O2 — CID 110973822

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C12H24F3N3O2.HI/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyCVLDYQYRQOAQSG-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.16
Rot. Bonds10

About 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110973822) has the molecular formula C12H25F3IN3O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110973822
Molecular FormulaC12H25F3IN3O2
Molecular Weight427.25 g/mol
Exact Mass427.09
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCOCC(F)(F)F.I
InChIInChI=1S/C12H24F3N3O2.HI/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyCVLDYQYRQOAQSG-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

1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(3-Cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471230
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415
2-[4-(Dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471570
1-[2-(2-Methoxyethoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471696
1-[2-(2-Methoxyethoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471697
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472272
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472273

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110973822) is 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CVLDYQYRQOAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2.HI/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15;/h3-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]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-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110973822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).