1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide

C19H26FIN4O2 — CID 111087420

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN/C(N)=N/Cc2ccc(N(C)C)c(F)c2)cc1OC.I
InChIInChI=1S/C19H25FN4O2.HI/c1-24(2)16-7-5-13(9-15(16)20)11-22-19(21)23-12-14-6-8-17(25-3)18(10-14)26-4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H
InChIKeyBEDVJESHOKRJSL-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.13
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide (PubChem CID 111087420) has the molecular formula C19H26FIN4O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
PubChem CID111087420
Molecular FormulaC19H26FIN4O2
Molecular Weight488.35 g/mol
Exact Mass488.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(CN/C(N)=N/Cc2ccc(N(C)C)c(F)c2)cc1OC.I
InChIInChI=1S/C19H25FN4O2.HI/c1-24(2)16-7-5-13(9-15(16)20)11-22-19(21)23-12-14-6-8-17(25-3)18(10-14)26-4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H
InChIKeyBEDVJESHOKRJSL-UHFFFAOYSA-N
XLogP3.13
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111804313
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111600738
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide (CID 111087420) is 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide is COc1ccc(CN/C(N)=N/Cc2ccc(N(C)C)c(F)c2)cc1OC.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
The InChIKey is BEDVJESHOKRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2.HI/c1-24(2)16-7-5-13(9-15(16)20)11-22-19(21)23-12-14-6-8-17(25-3)18(10-14)26-4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111087420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).