2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine

C22H36N6 — CID 111512568

IUPAC2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccccc1)NCCn1cnnc1CC
InChIInChI=1S/C22H36N6/c1-4-6-7-9-12-19(3)26-22(24-17-20-13-10-8-11-14-20)23-15-16-28-18-25-27-21(28)5-2/h8,10-11,13-14,18-19H,4-7,9,12,15-17H2,1-3H3,(H2,23,24,26)
InChIKeyLIKVMUXPXRTGKK-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.93
Rot. Bonds12

About 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine

2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine (PubChem CID 111512568) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
PubChem CID111512568
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccccc1)NCCn1cnnc1CC
InChIInChI=1S/C22H36N6/c1-4-6-7-9-12-19(3)26-22(24-17-20-13-10-8-11-14-20)23-15-16-28-18-25-27-21(28)5-2/h8,10-11,13-14,18-19H,4-7,9,12,15-17H2,1-3H3,(H2,23,24,26)
InChIKeyLIKVMUXPXRTGKK-UHFFFAOYSA-N
XLogP3.93
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(3-ethoxypropyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512572
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111512042
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
2-benzyl-1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111511146
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111516399
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111699683

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine (CID 111512568) is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/Cc1ccccc1)NCCn1cnnc1CC.
What is the InChIKey of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
The InChIKey is LIKVMUXPXRTGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-4-6-7-9-12-19(3)26-22(24-17-20-13-10-8-11-14-20)23-15-16-28-18-25-27-21(28)5-2/h8,10-11,13-14,18-19H,4-7,9,12,15-17H2,1-3H3,(H2,23,24,26).
What are the key properties of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine?
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine has a molecular weight of 384.57 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111512568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).