1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C15H29F3N4O — CID 111190146

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(O)CC1
InChIInChI=1S/C15H29F3N4O/c1-3-19-14(21-12-5-7-13(23)8-6-12)20-9-4-10-22(2)11-15(16,17)18/h12-13,23H,3-11H2,1-2H3,(H2,19,20,21)
InChIKeyZUGKYMHAMQORBU-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.73
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111190146) has the molecular formula C15H29F3N4O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111190146
Molecular FormulaC15H29F3N4O
Molecular Weight338.42 g/mol
Exact Mass338.23
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(O)CC1
InChIInChI=1S/C15H29F3N4O/c1-3-19-14(21-12-5-7-13(23)8-6-12)20-9-4-10-22(2)11-15(16,17)18/h12-13,23H,3-11H2,1-2H3,(H2,19,20,21)
InChIKeyZUGKYMHAMQORBU-UHFFFAOYSA-N
XLogP1.73
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111190146) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is ZUGKYMHAMQORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O/c1-3-19-14(21-12-5-7-13(23)8-6-12)20-9-4-10-22(2)11-15(16,17)18/h12-13,23H,3-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).