1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C20H30F3N3O — CID 111978971

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCC(O)CC1
InChIInChI=1S/C20H30F3N3O/c1-3-24-19(26-17-7-9-18(27)10-8-17)25-12-11-14(2)15-5-4-6-16(13-15)20(21,22)23/h4-6,13-14,17-18,27H,3,7-12H2,1-2H3,(H2,24,25,26)
InChIKeyCUXQTDKDYJOEJA-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.06
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111978971) has the molecular formula C20H30F3N3O and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111978971
Molecular FormulaC20H30F3N3O
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCC(O)CC1
InChIInChI=1S/C20H30F3N3O/c1-3-24-19(26-17-7-9-18(27)10-8-17)25-12-11-14(2)15-5-4-6-16(13-15)20(21,22)23/h4-6,13-14,17-18,27H,3,7-12H2,1-2H3,(H2,24,25,26)
InChIKeyCUXQTDKDYJOEJA-UHFFFAOYSA-N
XLogP4.06
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111835115
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711797
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979521
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 110987944
1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979005

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111978971) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is CUXQTDKDYJOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O/c1-3-24-19(26-17-7-9-18(27)10-8-17)25-12-11-14(2)15-5-4-6-16(13-15)20(21,22)23/h4-6,13-14,17-18,27H,3,7-12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 385.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111978971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).