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

C14H28F3IN4O3S — CID 111559239

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O3S.HI/c1-3-24-10-4-7-19-13(18-2)20-11-12-5-8-21(9-6-12)25(22,23)14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyUWKIVRSMJGRYQM-UHFFFAOYSA-N
MW516.37 g/mol
LogP1.76
Rot. Bonds8

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

1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559239) has the molecular formula C14H28F3IN4O3S and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559239
Molecular FormulaC14H28F3IN4O3S
Molecular Weight516.37 g/mol
Exact Mass516.09
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C14H27F3N4O3S.HI/c1-3-24-10-4-7-19-13(18-2)20-11-12-5-8-21(9-6-12)25(22,23)14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyUWKIVRSMJGRYQM-UHFFFAOYSA-N
XLogP1.76
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560028
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559781
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559860
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559191
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559239) is 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UWKIVRSMJGRYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O3S.HI/c1-3-24-10-4-7-19-13(18-2)20-11-12-5-8-21(9-6-12)25(22,23)14(15,16)17;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).