1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H31F3IN5 — CID 109472902

IUPAC1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5.HI/c1-3-22-10-12-23(13-11-22)9-5-4-7-20-14(19-2)21-8-6-15(16,17)18;/h3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyGLLFONSIRKBCEC-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.14
Rot. Bonds8

About 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472902) has the molecular formula C15H31F3IN5 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472902
Molecular FormulaC15H31F3IN5
Molecular Weight465.35 g/mol
Exact Mass465.16
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5.HI/c1-3-22-10-12-23(13-11-22)9-5-4-7-20-14(19-2)21-8-6-15(16,17)18;/h3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyGLLFONSIRKBCEC-UHFFFAOYSA-N
XLogP2.14
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.14
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-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473412
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
tert-butyl N-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914960
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472633
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474063
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472902) is 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)NCCC(F)(F)F)CC1.I.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GLLFONSIRKBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5.HI/c1-3-22-10-12-23(13-11-22)9-5-4-7-20-14(19-2)21-8-6-15(16,17)18;/h3-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 465.35 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).