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

C17H31F3IN5O — CID 109473266

IUPAC1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C17H30F3N5O.HI/c1-21-16(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)14-4-2-3-5-14;/h14H,2-13H2,1H3,(H2,21,22,23);1H
InChIKeyGUNNXMAXVNUXIG-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.06
Rot. Bonds6

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

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473266) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473266
Molecular FormulaC17H31F3IN5O
Molecular Weight505.37 g/mol
Exact Mass505.15
IUPAC Name1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C17H30F3N5O.HI/c1-21-16(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)14-4-2-3-5-14;/h14H,2-13H2,1H3,(H2,21,22,23);1H
InChIKeyGUNNXMAXVNUXIG-UHFFFAOYSA-N
XLogP2.06
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473266) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCN1CCN(C(=O)C2CCCC2)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GUNNXMAXVNUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-21-16(22-7-6-17(18,19)20)23-8-9-24-10-12-25(13-11-24)15(26)14-4-2-3-5-14;/h14H,2-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).