1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C19H29F3N4O2S — CID 111295695

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O2S/c1-3-23-18(25-14-16-9-12-26(13-10-16)29(2,27)28)24-11-8-15-4-6-17(7-5-15)19(20,21)22/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25)
InChIKeyZZHYVRMDXYDWIW-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.47
Rot. Bonds7

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295695) has the molecular formula C19H29F3N4O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295695
Molecular FormulaC19H29F3N4O2S
Molecular Weight434.53 g/mol
Exact Mass434.20
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O2S/c1-3-23-18(25-14-16-9-12-26(13-10-16)29(2,27)28)24-11-8-15-4-6-17(7-5-15)19(20,21)22/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25)
InChIKeyZZHYVRMDXYDWIW-UHFFFAOYSA-N
XLogP2.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111892320
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111379400
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295764
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111614711
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559690
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295695) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is ZZHYVRMDXYDWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S/c1-3-23-18(25-14-16-9-12-26(13-10-16)29(2,27)28)24-11-8-15-4-6-17(7-5-15)19(20,21)22/h4-7,16H,3,8-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 434.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).