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

C19H22N6O2 — CID 111066052

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H22N6O2/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)
InChIKeyIETHJJVQDLFESD-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.89
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111066052) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111066052
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H22N6O2/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)
InChIKeyIETHJJVQDLFESD-UHFFFAOYSA-N
XLogP1.89
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.89
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'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066051
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111036466
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931

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?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111066052) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is COc1ccc(C/N=C(\N)NCc2nncn2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is IETHJJVQDLFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/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).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 366.43 g/mol, XLogP of 1.89, 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 is sourced from PubChem (CID 111066052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).