2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

C22H28N6O — CID 111937893

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C22H28N6O/c1-5-23-22(24-13-18-7-6-15(2)12-16(18)3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h6-12H,5,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyJBSHBZKSWFFRFY-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.35
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111937893) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111937893
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C22H28N6O/c1-5-23-22(24-13-18-7-6-15(2)12-16(18)3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h6-12H,5,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyJBSHBZKSWFFRFY-UHFFFAOYSA-N
XLogP3.35
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111635320
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111175335
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111846593
1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951375
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674757
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111938287
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111937893) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1C)NCc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is JBSHBZKSWFFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-5-23-22(24-13-18-7-6-15(2)12-16(18)3)25-14-20-26-21(28-27-20)17-8-10-19(29-4)11-9-17/h6-12H,5,13-14H2,1-4H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111937893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).