1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H28N6O3 — CID 111376764

IUPAC1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H28N6O3/c1-5-24-22(25-12-16-6-8-18(9-7-16)28-15-23-14-27-28)26-13-17-10-19(29-2)21(31-4)20(11-17)30-3/h6-11,14-15H,5,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyQKWQZPTUSHUSNB-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.55
Rot. Bonds9

About 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376764) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376764
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H28N6O3/c1-5-24-22(25-12-16-6-8-18(9-7-16)28-15-23-14-27-28)26-13-17-10-19(29-2)21(31-4)20(11-17)30-3/h6-11,14-15H,5,12-13H2,1-4H3,(H2,24,25,26)
InChIKeyQKWQZPTUSHUSNB-UHFFFAOYSA-N
XLogP2.55
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111201838
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376142
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111258921
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111889471
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376764) is 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is QKWQZPTUSHUSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-5-24-22(25-12-16-6-8-18(9-7-16)28-15-23-14-27-28)26-13-17-10-19(29-2)21(31-4)20(11-17)30-3/h6-11,14-15H,5,12-13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 424.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).