1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C20H31F3N4O2S — CID 111560170

IUPAC1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC(C)c1ccccc1
InChIInChI=1S/C20H31F3N4O2S/c1-3-24-19(25-12-9-16(2)18-7-5-4-6-8-18)26-15-17-10-13-27(14-11-17)30(28,29)20(21,22)23/h4-8,16-17H,3,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyQCPOGTLVZLSHJT-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.30
Rot. Bonds8

About 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111560170) has the molecular formula C20H31F3N4O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111560170
Molecular FormulaC20H31F3N4O2S
Molecular Weight448.56 g/mol
Exact Mass448.21
IUPAC Name1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC(C)c1ccccc1
InChIInChI=1S/C20H31F3N4O2S/c1-3-24-19(25-12-9-16(2)18-7-5-4-6-8-18)26-15-17-10-13-27(14-11-17)30(28,29)20(21,22)23/h4-8,16-17H,3,9-15H2,1-2H3,(H2,24,25,26)
InChIKeyQCPOGTLVZLSHJT-UHFFFAOYSA-N
XLogP3.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.30
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-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1-ethyl-3-(4-methylpentyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559562
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559578
N-[2-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111559937
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560151
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711583
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111560170) is 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is QCPOGTLVZLSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2S/c1-3-24-19(25-12-9-16(2)18-7-5-4-6-8-18)26-15-17-10-13-27(14-11-17)30(28,29)20(21,22)23/h4-8,16-17H,3,9-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 448.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111560170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).