1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

C19H36N6 — CID 111579869

IUPAC1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCCC(C)C)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H36N6/c1-4-20-19(21-13-8-7-10-16(2)3)22-14-12-18-24-23-17-11-6-5-9-15-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyHQODQDTWIDLCPT-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.93
Rot. Bonds9

About 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111579869) has the molecular formula C19H36N6 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111579869
Molecular FormulaC19H36N6
Molecular Weight348.54 g/mol
Exact Mass348.30
IUPAC Name1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCCC(C)C)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H36N6/c1-4-20-19(21-13-8-7-10-16(2)3)22-14-12-18-24-23-17-11-6-5-9-15-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22)
InChIKeyHQODQDTWIDLCPT-UHFFFAOYSA-N
XLogP2.93
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.93
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-cyclohexyloxypropyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111397530
1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111204744
2-(2-ethoxyethyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111894386
1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111226425
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579568
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111575839
1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111944885
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111608858
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111361927
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111971318
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111891959
1-cyclopropyl-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110988587

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111579869) is 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCN/C(=N\CCCCC(C)C)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is HQODQDTWIDLCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6/c1-4-20-19(21-13-8-7-10-16(2)3)22-14-12-18-24-23-17-11-6-5-9-15-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111579869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).