1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C20H30F3N3O2 — CID 111998269

IUPAC1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1(O)CCCCC1
InChIInChI=1S/C20H30F3N3O2/c1-2-24-18(26-14-19(27)10-4-3-5-11-19)25-12-16-6-8-17(9-7-16)13-28-15-20(21,22)23/h6-9,27H,2-5,10-15H2,1H3,(H2,24,25,26)
InChIKeyVGWQSPNARZEDDO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.52
Rot. Bonds8

About 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111998269) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111998269
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC Name1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1(O)CCCCC1
InChIInChI=1S/C20H30F3N3O2/c1-2-24-18(26-14-19(27)10-4-3-5-11-19)25-12-16-6-8-17(9-7-16)13-28-15-20(21,22)23/h6-9,27H,2-5,10-15H2,1H3,(H2,24,25,26)
InChIKeyVGWQSPNARZEDDO-UHFFFAOYSA-N
XLogP3.52
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109477806
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111998892
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111998269) is 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC1(O)CCCCC1.
What is the InChIKey of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is VGWQSPNARZEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-2-24-18(26-14-19(27)10-4-3-5-11-19)25-12-16-6-8-17(9-7-16)13-28-15-20(21,22)23/h6-9,27H,2-5,10-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 401.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111998269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).