1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C21H32F3N3O2 — CID 109477510

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC1(CCO)CCCCC1
InChIInChI=1S/C21H32F3N3O2/c1-2-25-19(27-15-20(11-12-28)9-4-3-5-10-20)26-14-17-7-6-8-18(13-17)29-16-21(22,23)24/h6-8,13,28H,2-5,9-12,14-16H2,1H3,(H2,25,26,27)
InChIKeyCLVCSGOMWXRBRI-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.02
Rot. Bonds9

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 109477510) has the molecular formula C21H32F3N3O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID109477510
Molecular FormulaC21H32F3N3O2
Molecular Weight415.50 g/mol
Exact Mass415.24
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC1(CCO)CCCCC1
InChIInChI=1S/C21H32F3N3O2/c1-2-25-19(27-15-20(11-12-28)9-4-3-5-10-20)26-14-17-7-6-8-18(13-17)29-16-21(22,23)24/h6-8,13,28H,2-5,9-12,14-16H2,1H3,(H2,25,26,27)
InChIKeyCLVCSGOMWXRBRI-UHFFFAOYSA-N
XLogP4.02
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.02
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-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide
CID 109477877
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109478154
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109477806
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965623
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111609693
2-[[N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365197
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 109477510) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is CLVCSGOMWXRBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O2/c1-2-25-19(27-15-20(11-12-28)9-4-3-5-10-20)26-14-17-7-6-8-18(13-17)29-16-21(22,23)24/h6-8,13,28H,2-5,9-12,14-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 415.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 109477510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).