1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C21H34FN5O2S — CID 109395273

IUPAC1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C21H34FN5O2S/c1-3-23-21(24-15-17-9-12-27(13-10-17)30(2,28)29)25-19-7-5-11-26(16-19)20-8-4-6-18(22)14-20/h4,6,8,14,17,19H,3,5,7,9-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyZLGJAHDCNKPCSH-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.02
Rot. Bonds6

About 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109395273) has the molecular formula C21H34FN5O2S and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109395273
Molecular FormulaC21H34FN5O2S
Molecular Weight439.60 g/mol
Exact Mass439.24
IUPAC Name1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C21H34FN5O2S/c1-3-23-21(24-15-17-9-12-27(13-10-17)30(2,28)29)25-19-7-5-11-26(16-19)20-8-4-6-18(22)14-20/h4,6,8,14,17,19H,3,5,7,9-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyZLGJAHDCNKPCSH-UHFFFAOYSA-N
XLogP2.02
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 109395423
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111996058
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395881
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111992616
2-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 119157214

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109395273) is 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(F)c2)C1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is ZLGJAHDCNKPCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O2S/c1-3-23-21(24-15-17-9-12-27(13-10-17)30(2,28)29)25-19-7-5-11-26(16-19)20-8-4-6-18(22)14-20/h4,6,8,14,17,19H,3,5,7,9-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109395273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).