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

C13H25F3IN5O — CID 109473412

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N5O.HI/c1-11(22)21-9-7-20(8-10-21)6-5-19-12(17-2)18-4-3-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyDZOCVGMSZSBWAQ-UHFFFAOYSA-N
MW451.28 g/mol
LogP0.89
Rot. Bonds5

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473412) has the molecular formula C13H25F3IN5O and a molecular weight of 451.28 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473412
Molecular FormulaC13H25F3IN5O
Molecular Weight451.28 g/mol
Exact Mass451.11
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N5O.HI/c1-11(22)21-9-7-20(8-10-21)6-5-19-12(17-2)18-4-3-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyDZOCVGMSZSBWAQ-UHFFFAOYSA-N
XLogP0.89
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 50.89
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-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474063
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977398
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472902
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867850
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914296
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
CID 111947273
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856552
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473412) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DZOCVGMSZSBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O.HI/c1-11(22)21-9-7-20(8-10-21)6-5-19-12(17-2)18-4-3-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 451.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).