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

C19H23IN6O2 — CID 111066051

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC.I
InChIInChI=1S/C19H22N6O2.HI/c1-26-16-9-8-14(10-17(16)27-2)11-21-19(20)22-12-18-24-23-13-25(18)15-6-4-3-5-7-15;/h3-10,13H,11-12H2,1-2H3,(H3,20,21,22);1H
InChIKeyQOGLQLCKLKLZQL-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.51
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111066051) has the molecular formula C19H23IN6O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111066051
Molecular FormulaC19H23IN6O2
Molecular Weight494.34 g/mol
Exact Mass494.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC.I
InChIInChI=1S/C19H22N6O2.HI/c1-26-16-9-8-14(10-17(16)27-2)11-21-19(20)22-12-18-24-23-13-25(18)15-6-4-3-5-7-15;/h3-10,13H,11-12H2,1-2H3,(H3,20,21,22);1H
InChIKeyQOGLQLCKLKLZQL-UHFFFAOYSA-N
XLogP2.51
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066052
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111066051) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QOGLQLCKLKLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.HI/c1-26-16-9-8-14(10-17(16)27-2)11-21-19(20)22-12-18-24-23-13-25(18)15-6-4-3-5-7-15;/h3-10,13H,11-12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).