2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine

C19H28F3N3O2 — CID 111991807

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H28F3N3O2/c1-3-23-18(25-15-7-5-6-14(11-15)19(20,21)22)24-12-13-8-9-16(26)17(10-13)27-4-2/h8-10,14-15,26H,3-7,11-12H2,1-2H3,(H2,23,24,25)
InChIKeyKDWXKLXKWFCTPW-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.97
Rot. Bonds6

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 111991807) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID111991807
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H28F3N3O2/c1-3-23-18(25-15-7-5-6-14(11-15)19(20,21)22)24-12-13-8-9-16(26)17(10-13)27-4-2/h8-10,14-15,26H,3-7,11-12H2,1-2H3,(H2,23,24,25)
InChIKeyKDWXKLXKWFCTPW-UHFFFAOYSA-N
XLogP3.97
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.97
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-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111993697
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111993696
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-[(3-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 111992403
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111994371
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915045
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 110054148
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111997294
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992220
N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111996479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine (CID 111991807) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is KDWXKLXKWFCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-3-23-18(25-15-7-5-6-14(11-15)19(20,21)22)24-12-13-8-9-16(26)17(10-13)27-4-2/h8-10,14-15,26H,3-7,11-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 387.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 111991807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).