1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine

C21H30N8 — CID 136923663

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCn1cnnc1CC
InChIInChI=1S/C21H30N8/c1-4-11-22-21(24-13-15-28-16-25-27-20(28)5-2)23-12-8-14-29-17(3)26-18-9-6-7-10-19(18)29/h4,6-7,9-10,16H,1,5,8,11-15H2,2-3H3,(H2,22,23,24)
InChIKeyZPYWTHSEISJKLZ-UHFFFAOYSA-N
MW394.53 g/mol
LogP2.31
Rot. Bonds10

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine (PubChem CID 136923663) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
PubChem CID136923663
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCn1cnnc1CC
InChIInChI=1S/C21H30N8/c1-4-11-22-21(24-13-15-28-16-25-27-20(28)5-2)23-12-8-14-29-17(3)26-18-9-6-7-10-19(18)29/h4,6-7,9-10,16H,1,5,8,11-15H2,2-3H3,(H2,22,23,24)
InChIKeyZPYWTHSEISJKLZ-UHFFFAOYSA-N
XLogP2.31
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568
2-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-prop-2-enylguanidine
CID 136700060
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111351650
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-enylguanidine
CID 136923661
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 111548647
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495217
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine (CID 136923663) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine?
The InChIKey is ZPYWTHSEISJKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8/c1-4-11-22-21(24-13-15-28-16-25-27-20(28)5-2)23-12-8-14-29-17(3)26-18-9-6-7-10-19(18)29/h4,6-7,9-10,16H,1,5,8,11-15H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine has a molecular weight of 394.53 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136923663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).