2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine

C17H32N6 — CID 111212459

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1nnc2n1CCC2)NCC
InChIInChI=1S/C17H32N6/c1-4-6-7-8-10-14(3)20-17(18-5-2)19-13-16-22-21-15-11-9-12-23(15)16/h14H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyAJBACACKLOXFBP-UHFFFAOYSA-N
MW320.49 g/mol
LogP2.64
Rot. Bonds9

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine (PubChem CID 111212459) has the molecular formula C17H32N6 and a molecular weight of 320.49 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine
PubChem CID111212459
Molecular FormulaC17H32N6
Molecular Weight320.49 g/mol
Exact Mass320.27
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1nnc2n1CCC2)NCC
InChIInChI=1S/C17H32N6/c1-4-6-7-8-10-14(3)20-17(18-5-2)19-13-16-22-21-15-11-9-12-23(15)16/h14H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyAJBACACKLOXFBP-UHFFFAOYSA-N
XLogP2.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 52.64
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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110999950
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-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111204744
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
1-(3-butoxypropyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111239821
1-[1-(2,4-dichlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111310291
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111020449
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111020141
1-octyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072647
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine (CID 111212459) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/Cc1nnc2n1CCC2)NCC.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine?
The InChIKey is AJBACACKLOXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6/c1-4-6-7-8-10-14(3)20-17(18-5-2)19-13-16-22-21-15-11-9-12-23(15)16/h14H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine has a molecular weight of 320.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111212459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).