1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C20H26F3IN4 — CID 109402462

IUPAC1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H25F3N4.HI/c1-4-25-19(26-11-9-16-8-10-24-13-14(16)2)27-15(3)17-6-5-7-18(12-17)20(21,22)23;/h5-8,10,12-13,15H,4,9,11H2,1-3H3,(H2,25,26,27);1H
InChIKeyMCSNIMOCKSVYDH-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.89
Rot. Bonds6

About 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 109402462) has the molecular formula C20H26F3IN4 and a molecular weight of 506.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID109402462
Molecular FormulaC20H26F3IN4
Molecular Weight506.35 g/mol
Exact Mass506.12
IUPAC Name1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C20H25F3N4.HI/c1-4-25-19(26-11-9-16-8-10-24-13-14(16)2)27-15(3)17-6-5-7-18(12-17)20(21,22)23;/h5-8,10,12-13,15H,4,9,11H2,1-3H3,(H2,25,26,27);1H
InChIKeyMCSNIMOCKSVYDH-UHFFFAOYSA-N
XLogP4.89
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.89
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

1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109407453
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402179
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324158
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 109402547
N-[(3-methyl-4-pyridinyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 114698972
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404912
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111324103
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403505
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 109402462) is 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is MCSNIMOCKSVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4.HI/c1-4-25-19(26-11-9-16-8-10-24-13-14(16)2)27-15(3)17-6-5-7-18(12-17)20(21,22)23;/h5-8,10,12-13,15H,4,9,11H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 506.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109402462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).