3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine

C23H33N7O — CID 109391084

IUPAC3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H33N7O/c1-7-24-23(25-14-22-27-26-16-29(22)8-2)28(5)15-19-13-17(3)30(18(19)4)20-9-11-21(31-6)12-10-20/h9-13,16H,7-8,14-15H2,1-6H3,(H,24,25)
InChIKeyAWOAXUWRTUBLRM-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.31
Rot. Bonds8

About 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine

3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine (PubChem CID 109391084) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
PubChem CID109391084
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H33N7O/c1-7-24-23(25-14-22-27-26-16-29(22)8-2)28(5)15-19-13-17(3)30(18(19)4)20-9-11-21(31-6)12-10-20/h9-13,16H,7-8,14-15H2,1-6H3,(H,24,25)
InChIKeyAWOAXUWRTUBLRM-UHFFFAOYSA-N
XLogP3.31
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281729
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methyl-3-prop-2-enylguanidine
CID 109391044
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 111275016
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111294681
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111282137
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111065892
1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109391048
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111275270
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-propylguanidine
CID 71866593
2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111514677
1-butyl-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-1-methylguanidine
CID 111158879

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine (CID 109391084) is 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine is CCN/C(=N\Cc1nncn1CC)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine?
The InChIKey is AWOAXUWRTUBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-7-24-23(25-14-22-27-26-16-29(22)8-2)28(5)15-19-13-17(3)30(18(19)4)20-9-11-21(31-6)12-10-20/h9-13,16H,7-8,14-15H2,1-6H3,(H,24,25).
What are the key properties of 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine?
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine has a molecular weight of 423.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109391084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).