1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H24IN5O2 — CID 110027052

IUPAC1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cn(-c3ccccc3)nc2C)c1.I
InChIInChI=1S/C20H23N5O2.HI/c1-14-15(13-25(24-14)16-7-5-4-6-8-16)12-22-20(21)23-18-11-17(26-2)9-10-19(18)27-3;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyJJVQMDOEANJCFT-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.74
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110027052) has the molecular formula C20H24IN5O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110027052
Molecular FormulaC20H24IN5O2
Molecular Weight493.35 g/mol
Exact Mass493.10
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cn(-c3ccccc3)nc2C)c1.I
InChIInChI=1S/C20H23N5O2.HI/c1-14-15(13-25(24-14)16-7-5-4-6-8-16)12-22-20(21)23-18-11-17(26-2)9-10-19(18)27-3;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H
InChIKeyJJVQMDOEANJCFT-UHFFFAOYSA-N
XLogP3.74
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
CID 110027051
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111036308
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111817189
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111069516
1-cyclopropyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110026737
1-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 110027052) is 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2cn(-c3ccccc3)nc2C)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JJVQMDOEANJCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.HI/c1-14-15(13-25(24-14)16-7-5-4-6-8-16)12-22-20(21)23-18-11-17(26-2)9-10-19(18)27-3;/h4-11,13H,12H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110027052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).