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

C19H33F3N4 — CID 111968545

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H33F3N4/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)
InChIKeyNIBZNJHEPBWBBO-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.71
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968545) has the molecular formula C19H33F3N4 and a molecular weight of 374.50 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.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968545
Molecular FormulaC19H33F3N4
Molecular Weight374.50 g/mol
Exact Mass374.27
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H33F3N4/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)
InChIKeyNIBZNJHEPBWBBO-UHFFFAOYSA-N
XLogP3.71
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.71
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': '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?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968545) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
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?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCCC1CCN(CC(F)(F)F)CC1.
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?
The InChIKey is NIBZNJHEPBWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N4/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).
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?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 374.50 g/mol, XLogP of 3.71, 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 is sourced from PubChem (CID 111968545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).