1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C18H28F3IN4 — CID 111900952

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H27F3N4.HI/c1-3-22-17(23-10-15-6-4-5-14(2)9-15)24-11-16-7-8-25(12-16)13-18(19,20)21;/h4-6,9,16H,3,7-8,10-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyIXBGQPJQRAHEIX-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.55
Rot. Bonds6

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111900952) has the molecular formula C18H28F3IN4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111900952
Molecular FormulaC18H28F3IN4
Molecular Weight484.35 g/mol
Exact Mass484.13
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C18H27F3N4.HI/c1-3-22-17(23-10-15-6-4-5-14(2)9-15)24-11-16-7-8-25(12-16)13-18(19,20)21;/h4-6,9,16H,3,7-8,10-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyIXBGQPJQRAHEIX-UHFFFAOYSA-N
XLogP3.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111603744
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111890007
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111877926
1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953176

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111900952) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is IXBGQPJQRAHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4.HI/c1-3-22-17(23-10-15-6-4-5-14(2)9-15)24-11-16-7-8-25(12-16)13-18(19,20)21;/h4-6,9,16H,3,7-8,10-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 484.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).