1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C16H26F3IN4O4S — CID 111982764

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C16H25F3N4O4S.HI/c1-2-20-15(22-11-13(24)14-4-3-9-27-14)21-10-12-5-7-23(8-6-12)28(25,26)16(17,18)19;/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyDVNOHLDSQAPKCX-UHFFFAOYSA-N
MW554.37 g/mol
LogP2.05
Rot. Bonds7

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111982764) has the molecular formula C16H26F3IN4O4S and a molecular weight of 554.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111982764
Molecular FormulaC16H26F3IN4O4S
Molecular Weight554.37 g/mol
Exact Mass554.07
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccco1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C16H25F3N4O4S.HI/c1-2-20-15(22-11-13(24)14-4-3-9-27-14)21-10-12-5-7-23(8-6-12)28(25,26)16(17,18)19;/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyDVNOHLDSQAPKCX-UHFFFAOYSA-N
XLogP2.05
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111007726
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111559806
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111008274
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559835
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559586
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986126
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111559288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111982764) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccco1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DVNOHLDSQAPKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O4S.HI/c1-2-20-15(22-11-13(24)14-4-3-9-27-14)21-10-12-5-7-23(8-6-12)28(25,26)16(17,18)19;/h3-4,9,12-13,24H,2,5-8,10-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 554.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111982764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).