1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C19H27F3IN5O2 — CID 111783692

IUPAC1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC1(C)NC(=O)N(CCCN/C(=N\C)NCc2cccc(C(F)(F)F)c2)C1=O.I
InChIInChI=1S/C19H26F3N5O2.HI/c1-4-18(2)15(28)27(17(29)26-18)10-6-9-24-16(23-3)25-12-13-7-5-8-14(11-13)19(20,21)22;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,26,29)(H2,23,24,25);1H
InChIKeyBFDNDQZYWPIFNV-UHFFFAOYSA-N
MW541.36 g/mol
LogP3.10
Rot. Bonds7

About 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111783692) has the molecular formula C19H27F3IN5O2 and a molecular weight of 541.36 g/mol. Its IUPAC name is 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111783692
Molecular FormulaC19H27F3IN5O2
Molecular Weight541.36 g/mol
Exact Mass541.12
IUPAC Name1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC1(C)NC(=O)N(CCCN/C(=N\C)NCc2cccc(C(F)(F)F)c2)C1=O.I
InChIInChI=1S/C19H26F3N5O2.HI/c1-4-18(2)15(28)27(17(29)26-18)10-6-9-24-16(23-3)25-12-13-7-5-8-14(11-13)19(20,21)22;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,26,29)(H2,23,24,25);1H
InChIKeyBFDNDQZYWPIFNV-UHFFFAOYSA-N
XLogP3.10
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.36
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methylguanidine
CID 111785203
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267509
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267426
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-(3-benzylsulfonylpropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268154
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267700

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111783692) is 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCC1(C)NC(=O)N(CCCN/C(=N\C)NCc2cccc(C(F)(F)F)c2)C1=O.I.
What is the InChIKey of 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BFDNDQZYWPIFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2.HI/c1-4-18(2)15(28)27(17(29)26-18)10-6-9-24-16(23-3)25-12-13-7-5-8-14(11-13)19(20,21)22;/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,26,29)(H2,23,24,25);1H.
What are the key properties of 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 541.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).