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

C17H33F2N5O2S — CID 109394974

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H33F2N5O2S/c1-3-20-17(22-15-6-8-23(9-7-15)13-16(18)19)21-12-14-4-10-24(11-5-14)27(2,25)26/h14-16H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyNRIWBNZMBAEYMO-UHFFFAOYSA-N
MW409.55 g/mol
LogP0.94
Rot. Bonds7

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

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109394974) has the molecular formula C17H33F2N5O2S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109394974
Molecular FormulaC17H33F2N5O2S
Molecular Weight409.55 g/mol
Exact Mass409.23
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H33F2N5O2S/c1-3-20-17(22-15-6-8-23(9-7-15)13-16(18)19)21-12-14-4-10-24(11-5-14)27(2,25)26/h14-16H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyNRIWBNZMBAEYMO-UHFFFAOYSA-N
XLogP0.94
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 50.94
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

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;hydroiodide
CID 109378425
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
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393932
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393933

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109394974) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is NRIWBNZMBAEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2N5O2S/c1-3-20-17(22-15-6-8-23(9-7-15)13-16(18)19)21-12-14-4-10-24(11-5-14)27(2,25)26/h14-16H,3-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 409.55 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109394974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).