1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H26F3IN4O2S — CID 109472158

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O2S.HI/c1-3-17-12(18-7-6-13(14,15)16)19-10-11-4-8-20(9-5-11)23(2,21)22;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyFGDDJBHDNQMPTC-UHFFFAOYSA-N
MW486.34 g/mol
LogP1.78
Rot. Bonds6

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472158) has the molecular formula C13H26F3IN4O2S and a molecular weight of 486.34 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472158
Molecular FormulaC13H26F3IN4O2S
Molecular Weight486.34 g/mol
Exact Mass486.08
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O2S.HI/c1-3-17-12(18-7-6-13(14,15)16)19-10-11-4-8-20(9-5-11)23(2,21)22;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyFGDDJBHDNQMPTC-UHFFFAOYSA-N
XLogP1.78
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 51.78
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'}, {'alert_name': 'iodine', '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'-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
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393934

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472158) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FGDDJBHDNQMPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2S.HI/c1-3-17-12(18-7-6-13(14,15)16)19-10-11-4-8-20(9-5-11)23(2,21)22;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 486.34 g/mol, XLogP of 1.78, 6 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-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).