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

C18H25N7 — CID 111708309

IUPAC1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C18H25N7/c1-4-19-18(22-11-16-23-12-24-25(16)3)20-9-8-14-10-21-15-7-5-6-13(2)17(14)15/h5-7,10,12,21H,4,8-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyBOUHESHOSDQOKF-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.90
Rot. Bonds6

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708309) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708309
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCc1c[nH]c2cccc(C)c12
InChIInChI=1S/C18H25N7/c1-4-19-18(22-11-16-23-12-24-25(16)3)20-9-8-14-10-21-15-7-5-6-13(2)17(14)15/h5-7,10,12,21H,4,8-9,11H2,1-3H3,(H2,19,20,22)
InChIKeyBOUHESHOSDQOKF-UHFFFAOYSA-N
XLogP1.90
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.90
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'}

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Related Compounds

1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707856
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178735
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110938671
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111202119
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111355594
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629471
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111521700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708309) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCc1c[nH]c2cccc(C)c12.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is BOUHESHOSDQOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-4-19-18(22-11-16-23-12-24-25(16)3)20-9-8-14-10-21-15-7-5-6-13(2)17(14)15/h5-7,10,12,21H,4,8-9,11H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 339.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).