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

C17H31F3N4O2S — CID 109393932

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2S/c1-3-21-16(23-15-6-4-14(5-7-15)17(18,19)20)22-12-13-8-10-24(11-9-13)27(2,25)26/h13-15H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyHSDCDQUXXKVSIB-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.33
Rot. Bonds5

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

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine (PubChem CID 109393932) has the molecular formula C17H31F3N4O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
PubChem CID109393932
Molecular FormulaC17H31F3N4O2S
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2S/c1-3-21-16(23-15-6-4-14(5-7-15)17(18,19)20)22-12-13-8-10-24(11-9-13)27(2,25)26/h13-15H,3-12H2,1-2H3,(H2,21,22,23)
InChIKeyHSDCDQUXXKVSIB-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.33
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

2-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378426
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379313
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379314
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393905
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393906
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393907
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393908
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393931
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393933
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393934
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394974

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine (CID 109393932) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
The InChIKey is HSDCDQUXXKVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2S/c1-3-21-16(23-15-6-4-14(5-7-15)17(18,19)20)22-12-13-8-10-24(11-9-13)27(2,25)26/h13-15H,3-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine has a molecular weight of 412.52 g/mol, XLogP of 2.33, 5 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-[4-(trifluoromethyl)cyclohexyl]guanidine is sourced from PubChem (CID 109393932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).