1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C19H34F3IN4 — CID 111968544

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C19H33F3N4.HI/c1-23-18(24-11-7-16-5-3-2-4-6-16)25-12-8-17-9-13-26(14-10-17)15-19(20,21)22;/h5,17H,2-4,6-15H2,1H3,(H2,23,24,25);1H
InChIKeyBMEREIBAZRUVRE-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111968544) has the molecular formula C19H34F3IN4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111968544
Molecular FormulaC19H34F3IN4
Molecular Weight502.41 g/mol
Exact Mass502.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C19H33F3N4.HI/c1-23-18(24-11-7-16-5-3-2-4-6-16)25-12-8-17-9-13-26(14-10-17)15-19(20,21)22;/h5,17H,2-4,6-15H2,1H3,(H2,23,24,25);1H
InChIKeyBMEREIBAZRUVRE-UHFFFAOYSA-N
XLogP4.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111968544) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is BMEREIBAZRUVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N4.HI/c1-23-18(24-11-7-16-5-3-2-4-6-16)25-12-8-17-9-13-26(14-10-17)15-19(20,21)22;/h5,17H,2-4,6-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 502.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111968544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).