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

C17H34N4O2S2 — CID 109395784

IUPAC1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(SCC)C1
InChIInChI=1S/C17H34N4O2S2/c1-4-18-17(20-15-6-7-16(12-15)24-5-2)19-13-14-8-10-21(11-9-14)25(3,22)23/h14-16H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyDUSSKMMBWOEERV-UHFFFAOYSA-N
MW390.62 g/mol
LogP1.89
Rot. Bonds7

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

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109395784) has the molecular formula C17H34N4O2S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109395784
Molecular FormulaC17H34N4O2S2
Molecular Weight390.62 g/mol
Exact Mass390.21
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(SCC)C1
InChIInChI=1S/C17H34N4O2S2/c1-4-18-17(20-15-6-7-16(12-15)24-5-2)19-13-14-8-10-21(11-9-14)25(3,22)23/h14-16H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyDUSSKMMBWOEERV-UHFFFAOYSA-N
XLogP1.89
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 51.89
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-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 109394292
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 109395423
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111996825
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109482486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109395784) is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(SCC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is DUSSKMMBWOEERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S2/c1-4-18-17(20-15-6-7-16(12-15)24-5-2)19-13-14-8-10-21(11-9-14)25(3,22)23/h14-16H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 390.62 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109395784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).