1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C23H25F2IN4O — CID 111902574

IUPAC1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C23H24F2N4O.HI/c1-2-26-23(29-15-18-13-19(24)9-10-22(18)25)28-14-17-6-5-8-21(12-17)30-16-20-7-3-4-11-27-20;/h3-13H,2,14-16H2,1H3,(H2,26,28,29);1H
InChIKeyWHDMSEUUBRPWJP-UHFFFAOYSA-N
MW538.38 g/mol
LogP4.81
Rot. Bonds8

About 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111902574) has the molecular formula C23H25F2IN4O and a molecular weight of 538.38 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111902574
Molecular FormulaC23H25F2IN4O
Molecular Weight538.38 g/mol
Exact Mass538.10
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C23H24F2N4O.HI/c1-2-26-23(29-15-18-13-19(24)9-10-22(18)25)28-14-17-6-5-8-21(12-17)30-16-20-7-3-4-11-27-20;/h3-13H,2,14-16H2,1H3,(H2,26,28,29);1H
InChIKeyWHDMSEUUBRPWJP-UHFFFAOYSA-N
XLogP4.81
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 54.81
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-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
2-[3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111903108
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111340831
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
1-ethyl-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967482
1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615535
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-[(2,5-difluorophenyl)methyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111901997
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826209

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111902574) is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WHDMSEUUBRPWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O.HI/c1-2-26-23(29-15-18-13-19(24)9-10-22(18)25)28-14-17-6-5-8-21(12-17)30-16-20-7-3-4-11-27-20;/h3-13H,2,14-16H2,1H3,(H2,26,28,29);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.38 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).