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

C22H28N6O — CID 111513418

IUPAC1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1
InChIInChI=1S/C22H28N6O/c1-3-21-27-26-17-28(21)13-12-23-22(24-15-18-8-5-4-6-9-18)25-16-19-10-7-11-20(14-19)29-2/h4-11,14,17H,3,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySFDVXDDKWNJMDH-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.78
Rot. Bonds9

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

1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111513418) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111513418
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1
InChIInChI=1S/C22H28N6O/c1-3-21-27-26-17-28(21)13-12-23-22(24-15-18-8-5-4-6-9-18)25-16-19-10-7-11-20(14-19)29-2/h4-11,14,17H,3,12-13,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySFDVXDDKWNJMDH-UHFFFAOYSA-N
XLogP2.78
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.78
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'}

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Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513426
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111513404
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111699331
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111701116
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine
CID 111698913

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine (CID 111513418) is 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is CCc1nncn1CCN/C(=N\Cc1cccc(OC)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is SFDVXDDKWNJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-21-27-26-17-28(21)13-12-23-22(24-15-18-8-5-4-6-9-18)25-16-19-10-7-11-20(14-19)29-2/h4-11,14,17H,3,12-13,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine?
1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111513418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).