1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

C19H29F3IN3O2S — CID 111687281

IUPAC1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C19H28F3N3O2S.HI/c1-3-23-17(24-11-6-12-28(2,26)27)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22;/h4,7-8,13H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyJROHNISDJJENOL-UHFFFAOYSA-N
MW547.43 g/mol
LogP3.73
Rot. Bonds8

About 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 111687281) has the molecular formula C19H29F3IN3O2S and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID111687281
Molecular FormulaC19H29F3IN3O2S
Molecular Weight547.43 g/mol
Exact Mass547.10
IUPAC Name1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C19H28F3N3O2S.HI/c1-3-23-17(24-11-6-12-28(2,26)27)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22;/h4,7-8,13H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyJROHNISDJJENOL-UHFFFAOYSA-N
XLogP3.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687496
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111700172

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (CID 111687281) is 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is JROHNISDJJENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2S.HI/c1-3-23-17(24-11-6-12-28(2,26)27)25-14-18(9-5-10-18)15-7-4-8-16(13-15)19(20,21)22;/h4,7-8,13H,3,5-6,9-12,14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).