1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H28F3IN4 — CID 109471300

IUPAC1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)C(C)C.I
InChIInChI=1S/C13H27F3N4.HI/c1-5-17-12(18-8-7-13(14,15)16)19-9-10-20(6-2)11(3)4;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyHWYOEXKXOHPDDX-UHFFFAOYSA-N
MW424.29 g/mol
LogP2.84
Rot. Bonds8

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

1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471300) has the molecular formula C13H28F3IN4 and a molecular weight of 424.29 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471300
Molecular FormulaC13H28F3IN4
Molecular Weight424.29 g/mol
Exact Mass424.13
IUPAC Name1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(CC)C(C)C.I
InChIInChI=1S/C13H27F3N4.HI/c1-5-17-12(18-8-7-13(14,15)16)19-9-10-20(6-2)11(3)4;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyHWYOEXKXOHPDDX-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 52.84
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

N-(2-fluoroethyl)-1-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 117682042
1-butan-2-yl-N-(2-fluoroethyl)-4,5-dihydroimidazol-2-amine
CID 138502581
2-(2-fluoroethyl)-1-[(2S)-3-(methylamino)butan-2-yl]guanidine
CID 174028362
1-[3-[Methyl(2,2,2-trifluoroethyl)amino]propyl]-2-propylguanidine;hydroiodide
CID 75532965
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376104
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376180
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376181
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376204
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376205
N'-[2-(tert-butylamino)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376292
N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 109376304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471300) is 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCN(CC)C(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HWYOEXKXOHPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4.HI/c1-5-17-12(18-8-7-13(14,15)16)19-9-10-20(6-2)11(3)4;/h11H,5-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).