2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine

C20H38N6O2S — CID 109404981

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1
InChIInChI=1S/C20H38N6O2S/c1-6-14-29(27,28)26-12-10-16(11-13-26)23-20(21-9-4)22-15-17-18(7-2)24-25(5)19(17)8-3/h16H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeyCMJSWSJAFFKHLO-UHFFFAOYSA-N
MW426.63 g/mol
LogP1.80
Rot. Bonds9

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine (PubChem CID 109404981) has the molecular formula C20H38N6O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
PubChem CID109404981
Molecular FormulaC20H38N6O2S
Molecular Weight426.63 g/mol
Exact Mass426.28
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1
InChIInChI=1S/C20H38N6O2S/c1-6-14-29(27,28)26-12-10-16(11-13-26)23-20(21-9-4)22-15-17-18(7-2)24-25(5)19(17)8-3/h16H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeyCMJSWSJAFFKHLO-UHFFFAOYSA-N
XLogP1.80
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 109405141
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 109405327
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 109406090
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405731
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109406361
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111992271
2-[[N-cyclopentyl-N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036500
tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405342
1-(2-cycloheptyloxyethyl)-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403742

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine (CID 109404981) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine is CCCS(=O)(=O)N1CCC(N/C(=N/Cc2c(CC)nn(C)c2CC)NCC)CC1.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The InChIKey is CMJSWSJAFFKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2S/c1-6-14-29(27,28)26-12-10-16(11-13-26)23-20(21-9-4)22-15-17-18(7-2)24-25(5)19(17)8-3/h16H,6-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine has a molecular weight of 426.63 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine is sourced from PubChem (CID 109404981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).