1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C21H26N6O — CID 111183250

IUPAC1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C21H26N6O/c1-3-23-21(24-12-17-7-9-20(28-2)10-8-17)25-13-18-5-4-6-19(11-18)14-27-16-22-15-26-27/h4-11,15-16H,3,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyLRUIFKUIEIOXFU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.59
Rot. Bonds8

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

1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111183250) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111183250
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C21H26N6O/c1-3-23-21(24-12-17-7-9-20(28-2)10-8-17)25-13-18-5-4-6-19(11-18)14-27-16-22-15-26-27/h4-11,15-16H,3,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyLRUIFKUIEIOXFU-UHFFFAOYSA-N
XLogP2.59
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.59
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-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398
1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267305
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111234859
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111591396
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652618
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111183250) is 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LRUIFKUIEIOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-23-21(24-12-17-7-9-20(28-2)10-8-17)25-13-18-5-4-6-19(11-18)14-27-16-22-15-26-27/h4-11,15-16H,3,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).