1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H29F3IN5 — CID 109471232

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N5.HI/c1-4-18-13(19-6-5-14(15,16)17)20-11-12(2)22-9-7-21(3)8-10-22;/h12H,4-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYHUSSWRXONCSE-UHFFFAOYSA-N
MW451.32 g/mol
LogP1.75
Rot. Bonds6

About 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471232) has the molecular formula C14H29F3IN5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471232
Molecular FormulaC14H29F3IN5
Molecular Weight451.32 g/mol
Exact Mass451.14
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N5.HI/c1-4-18-13(19-6-5-14(15,16)17)20-11-12(2)22-9-7-21(3)8-10-22;/h12H,4-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyRYHUSSWRXONCSE-UHFFFAOYSA-N
XLogP1.75
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 51.75
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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Related Compounds

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473892
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111649166
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688484
1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021927

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471232) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RYHUSSWRXONCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5.HI/c1-4-18-13(19-6-5-14(15,16)17)20-11-12(2)22-9-7-21(3)8-10-22;/h12H,4-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).