2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C19H27FIN5 — CID 111361184

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1ccccc1F.I
InChIInChI=1S/C19H26FN5.HI/c1-4-21-19(23-12-10-16-7-5-6-8-17(16)20)24-14-15-9-11-22-18(13-15)25(2)3;/h5-9,11,13H,4,10,12,14H2,1-3H3,(H2,21,23,24);1H
InChIKeyUVMZFZQWTCIXLY-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.20
Rot. Bonds7

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111361184) has the molecular formula C19H27FIN5 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111361184
Molecular FormulaC19H27FIN5
Molecular Weight471.36 g/mol
Exact Mass471.13
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1ccccc1F.I
InChIInChI=1S/C19H26FN5.HI/c1-4-21-19(23-12-10-16-7-5-6-8-17(16)20)24-14-15-9-11-22-18(13-15)25(2)3;/h5-9,11,13H,4,10,12,14H2,1-3H3,(H2,21,23,24);1H
InChIKeyUVMZFZQWTCIXLY-UHFFFAOYSA-N
XLogP3.20
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.20
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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135048
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111649697
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111363038
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-[(2,5-difluorophenyl)methyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111902549
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111965042

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111361184) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1ccccc1F.I.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is UVMZFZQWTCIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5.HI/c1-4-21-19(23-12-10-16-7-5-6-8-17(16)20)24-14-15-9-11-22-18(13-15)25(2)3;/h5-9,11,13H,4,10,12,14H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 471.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).