1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C16H28F3N5O — CID 111002955

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC(C)C(C)C
InChIInChI=1S/C16H28F3N5O/c1-6-20-14(23-12(4)11(2)3)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)5/h9-12,25H,6-8H2,1-5H3,(H2,20,22,23)
InChIKeyCTWBDPYJXZZXTO-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.16
Rot. Bonds7

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111002955) has the molecular formula C16H28F3N5O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111002955
Molecular FormulaC16H28F3N5O
Molecular Weight363.43 g/mol
Exact Mass363.22
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC(C)C(C)C
InChIInChI=1S/C16H28F3N5O/c1-6-20-14(23-12(4)11(2)3)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)5/h9-12,25H,6-8H2,1-5H3,(H2,20,22,23)
InChIKeyCTWBDPYJXZZXTO-UHFFFAOYSA-N
XLogP2.16
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111366478
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
1-ethyl-2-(2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111179322
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111989472
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111020017
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111988152
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111197439
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111989797
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111988300
1-ethyl-3-(2-phenylmethoxyethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990937

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111002955) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is CTWBDPYJXZZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O/c1-6-20-14(23-12(4)11(2)3)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)5/h9-12,25H,6-8H2,1-5H3,(H2,20,22,23).
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 363.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111002955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).