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

C18H33F3N4 — CID 111968689

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCC(C)CC1
InChIInChI=1S/C18H33F3N4/c1-14-3-5-16(6-4-14)24-17(22-2)23-10-7-15-8-11-25(12-9-15)13-18(19,20)21/h14-16H,3-13H2,1-2H3,(H2,22,23,24)
InChIKeyDWPRYTWISGIPCS-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.39
Rot. Bonds5

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

2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968689) has the molecular formula C18H33F3N4 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968689
Molecular FormulaC18H33F3N4
Molecular Weight362.48 g/mol
Exact Mass362.27
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCC(C)CC1
InChIInChI=1S/C18H33F3N4/c1-14-3-5-16(6-4-14)24-17(22-2)23-10-7-15-8-11-25(12-9-15)13-18(19,20)21/h14-16H,3-13H2,1-2H3,(H2,22,23,24)
InChIKeyDWPRYTWISGIPCS-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968689) is 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is DWPRYTWISGIPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4/c1-14-3-5-16(6-4-14)24-17(22-2)23-10-7-15-8-11-25(12-9-15)13-18(19,20)21/h14-16H,3-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 362.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).