1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C17H21F3IN5 — CID 111073144

IUPAC1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I
InChIInChI=1S/C17H20F3N5.HI/c1-11-8-12(2)10-13(9-11)25-16(21)24-7-6-23-15-14(17(18,19)20)4-3-5-22-15;/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H3,21,24,25);1H
InChIKeyZNXSUOVZRKGBQF-UHFFFAOYSA-N
MW479.29 g/mol
LogP4.17
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111073144) has the molecular formula C17H21F3IN5 and a molecular weight of 479.29 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111073144
Molecular FormulaC17H21F3IN5
Molecular Weight479.29 g/mol
Exact Mass479.08
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I
InChIInChI=1S/C17H20F3N5.HI/c1-11-8-12(2)10-13(9-11)25-16(21)24-7-6-23-15-14(17(18,19)20)4-3-5-22-15;/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H3,21,24,25);1H
InChIKeyZNXSUOVZRKGBQF-UHFFFAOYSA-N
XLogP4.17
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 54.17
H-Bond Donors ≤ 53
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-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073182
1-butan-2-yl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110920589
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111063528
N-[2-[[amino-(3,5-dimethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094961
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 75409343
N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 23293787
1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 136921909
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyridine-2-carboxamide
CID 133313933
N-[2-(3-methylphenyl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 62315023
3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 63226841
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111073144) is 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is ZNXSUOVZRKGBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5.HI/c1-11-8-12(2)10-13(9-11)25-16(21)24-7-6-23-15-14(17(18,19)20)4-3-5-22-15;/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H3,21,24,25);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 479.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111073144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).