1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H39F3IN5O — CID 111003972

IUPAC1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C20H38F3N5O.HI/c1-3-24-18(25-10-7-11-27(2)17-20(21,22)23)26-16-19(8-5-4-6-9-19)28-12-14-29-15-13-28;/h3-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyRHLMWKFAFWQAIX-UHFFFAOYSA-N
MW549.46 g/mol
LogP3.08
Rot. Bonds9

About 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003972) has the molecular formula C20H39F3IN5O and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111003972
Molecular FormulaC20H39F3IN5O
Molecular Weight549.46 g/mol
Exact Mass549.22
IUPAC Name1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C20H38F3N5O.HI/c1-3-24-18(25-10-7-11-27(2)17-20(21,22)23)26-16-19(8-5-4-6-9-19)28-12-14-29-15-13-28;/h3-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyRHLMWKFAFWQAIX-UHFFFAOYSA-N
XLogP3.08
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003972) is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is RHLMWKFAFWQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3N5O.HI/c1-3-24-18(25-10-7-11-27(2)17-20(21,22)23)26-16-19(8-5-4-6-9-19)28-12-14-29-15-13-28;/h3-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).