1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C17H19ClF3IN4O — CID 111131707

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OCC(F)(F)F)c1.I
InChIInChI=1S/C17H18ClF3N4O.HI/c1-22-16(24-9-12-2-4-14(18)5-3-12)25-10-13-6-7-23-15(8-13)26-11-17(19,20)21;/h2-8H,9-11H2,1H3,(H2,22,24,25);1H
InChIKeyJNJDXHBWLDBZRU-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.16
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111131707) has the molecular formula C17H19ClF3IN4O and a molecular weight of 514.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111131707
Molecular FormulaC17H19ClF3IN4O
Molecular Weight514.72 g/mol
Exact Mass514.02
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OCC(F)(F)F)c1.I
InChIInChI=1S/C17H18ClF3N4O.HI/c1-22-16(24-9-12-2-4-14(18)5-3-12)25-10-13-6-7-23-15(8-13)26-11-17(19,20)21;/h2-8H,9-11H2,1H3,(H2,22,24,25);1H
InChIKeyJNJDXHBWLDBZRU-UHFFFAOYSA-N
XLogP4.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131711
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111131126
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110973217
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617489
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111693502
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111340007
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111576289
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111673802

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111131707) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccnc(OCC(F)(F)F)c1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is JNJDXHBWLDBZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O.HI/c1-22-16(24-9-12-2-4-14(18)5-3-12)25-10-13-6-7-23-15(8-13)26-11-17(19,20)21;/h2-8H,9-11H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 514.72 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111131707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).