1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C17H24N8 — CID 111700727

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N8/c1-3-16-24-21-12-25(16)11-10-20-17(18-2)19-9-8-15-22-13-6-4-5-7-14(13)23-15/h4-7,12H,3,8-11H2,1-2H3,(H,22,23)(H2,18,19,20)
InChIKeyIJBVRJZOABGWFL-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.12
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111700727) has the molecular formula C17H24N8 and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111700727
Molecular FormulaC17H24N8
Molecular Weight340.44 g/mol
Exact Mass340.21
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N8/c1-3-16-24-21-12-25(16)11-10-20-17(18-2)19-9-8-15-22-13-6-4-5-7-14(13)23-15/h4-7,12H,3,8-11H2,1-2H3,(H,22,23)(H2,18,19,20)
InChIKeyIJBVRJZOABGWFL-UHFFFAOYSA-N
XLogP1.12
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.12
H-Bond Donors ≤ 53
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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699895
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111033748
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
CID 111699350
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111698404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111700727) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is IJBVRJZOABGWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8/c1-3-16-24-21-12-25(16)11-10-20-17(18-2)19-9-8-15-22-13-6-4-5-7-14(13)23-15/h4-7,12H,3,8-11H2,1-2H3,(H,22,23)(H2,18,19,20).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 340.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111700727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).