1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C14H28F3IN4 — CID 111891458

IUPAC1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H27F3N4.HI/c1-4-11(5-2)8-19-13(18-3)20-12-6-7-21(9-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyZBICEVGQDKLHTB-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.84
Rot. Bonds6

About 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111891458) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111891458
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H27F3N4.HI/c1-4-11(5-2)8-19-13(18-3)20-12-6-7-21(9-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyZBICEVGQDKLHTB-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915203
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913781
1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914300
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913848
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
1-tert-butyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110965052
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111611688
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
2-[4-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111991714

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111891458) is 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCC(CC)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is ZBICEVGQDKLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-4-11(5-2)8-19-13(18-3)20-12-6-7-21(9-12)10-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111891458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).