1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C19H28ClFIN5 — CID 111569252

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C19H27ClFN5.HI/c1-19(2,16-8-7-15(21)10-17(16)20)13-24-18(22-3)23-9-5-6-14-11-25-26(4)12-14;/h7-8,10-12H,5-6,9,13H2,1-4H3,(H2,22,23,24);1H
InChIKeyHDLIYYMCNCOQRL-UHFFFAOYSA-N
MW507.82 g/mol
LogP3.91
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111569252) has the molecular formula C19H28ClFIN5 and a molecular weight of 507.82 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111569252
Molecular FormulaC19H28ClFIN5
Molecular Weight507.82 g/mol
Exact Mass507.11
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C19H27ClFN5.HI/c1-19(2,16-8-7-15(21)10-17(16)20)13-24-18(22-3)23-9-5-6-14-11-25-26(4)12-14;/h7-8,10-12H,5-6,9,13H2,1-4H3,(H2,22,23,24);1H
InChIKeyHDLIYYMCNCOQRL-UHFFFAOYSA-N
XLogP3.91
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
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

2-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111569285
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111902381
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111569358
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111315903
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111569241
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111569252) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1cnn(C)c1)NCC(C)(C)c1ccc(F)cc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is HDLIYYMCNCOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5.HI/c1-19(2,16-8-7-15(21)10-17(16)20)13-24-18(22-3)23-9-5-6-14-11-25-26(4)12-14;/h7-8,10-12H,5-6,9,13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 507.82 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111569252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).