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

C21H38N6O — CID 111397530

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C21H38N6O/c1-2-22-21(23-14-9-17-28-18-10-5-3-6-11-18)24-15-13-20-26-25-19-12-7-4-8-16-27(19)20/h18H,2-17H2,1H3,(H2,22,23,24)
InChIKeyJBRPDIYHVZVZPB-UHFFFAOYSA-N
MW390.58 g/mol
LogP2.84
Rot. Bonds9

About 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

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 (PubChem CID 111397530) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111397530
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C21H38N6O/c1-2-22-21(23-14-9-17-28-18-10-5-3-6-11-18)24-15-13-20-26-25-19-12-7-4-8-16-27(19)20/h18H,2-17H2,1H3,(H2,22,23,24)
InChIKeyJBRPDIYHVZVZPB-UHFFFAOYSA-N
XLogP2.84
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111576301
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-(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-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111399327
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-(2-cycloheptyloxyethyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 75423828
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
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
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCCOC1CCCCC1)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is JBRPDIYHVZVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-2-22-21(23-14-9-17-28-18-10-5-3-6-11-18)24-15-13-20-26-25-19-12-7-4-8-16-27(19)20/h18H,2-17H2,1H3,(H2,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 390.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).