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

C20H23ClN6O — CID 111175335

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C20H23ClN6O/c1-3-22-20(23-12-15-6-4-5-7-17(15)21)24-13-18-25-19(27-26-18)14-8-10-16(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)
InChIKeyJQVUOXXQFFNPOM-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.39
Rot. Bonds7

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111175335) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111175335
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C20H23ClN6O/c1-3-22-20(23-12-15-6-4-5-7-17(15)21)24-13-18-25-19(27-26-18)14-8-10-16(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)
InChIKeyJQVUOXXQFFNPOM-UHFFFAOYSA-N
XLogP3.39
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.39
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'}

Analyze 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111835488
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111937893
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792915

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111175335) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cl)NCc1nc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is JQVUOXXQFFNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-3-22-20(23-12-15-6-4-5-7-17(15)21)24-13-18-25-19(27-26-18)14-8-10-16(28-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 398.90 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111175335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).