2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C19H25ClFIN4 — CID 111625259

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H24ClFN4.HI/c1-4-22-18(24-12-14-8-9-17(20)23-11-14)25-13-19(2,3)15-6-5-7-16(21)10-15;/h5-11H,4,12-13H2,1-3H3,(H2,22,24,25);1H
InChIKeyQGFXBHGKPXPJPV-UHFFFAOYSA-N
MW490.79 g/mol
LogP4.53
Rot. Bonds6

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111625259) has the molecular formula C19H25ClFIN4 and a molecular weight of 490.79 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111625259
Molecular FormulaC19H25ClFIN4
Molecular Weight490.79 g/mol
Exact Mass490.08
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C19H24ClFN4.HI/c1-4-22-18(24-12-14-8-9-17(20)23-11-14)25-13-19(2,3)15-6-5-7-16(21)10-15;/h5-11H,4,12-13H2,1-3H3,(H2,22,24,25);1H
InChIKeyQGFXBHGKPXPJPV-UHFFFAOYSA-N
XLogP4.53
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

N-ethyl-4-[[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111625559
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111625671
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 111625564
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111987444
3-[[ethylamino-[[2-(3-fluorophenyl)-2-methylpropyl]amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111625033
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111625301
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111625259) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is QGFXBHGKPXPJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4.HI/c1-4-22-18(24-12-14-8-9-17(20)23-11-14)25-13-19(2,3)15-6-5-7-16(21)10-15;/h5-11H,4,12-13H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 490.79 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).