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

C17H24N8 — CID 111708377

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N8/c1-3-18-17(20-11-16-21-12-22-25(16)2)19-10-6-9-15-23-13-7-4-5-8-14(13)24-15/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyUJXZDUKHQHTNSM-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.38
Rot. Bonds7

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

1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708377) has the molecular formula C17H24N8 and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708377
Molecular FormulaC17H24N8
Molecular Weight340.44 g/mol
Exact Mass340.21
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H24N8/c1-3-18-17(20-11-16-21-12-22-25(16)2)19-10-6-9-15-23-13-7-4-5-8-14(13)24-15/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,23,24)(H2,18,19,20)
InChIKeyUJXZDUKHQHTNSM-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432433
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111853628
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111705388
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706652
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708377) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is UJXZDUKHQHTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8/c1-3-18-17(20-11-16-21-12-22-25(16)2)19-10-6-9-15-23-13-7-4-5-8-14(13)24-15/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,23,24)(H2,18,19,20).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 340.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).