2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide

C16H29IN6 — CID 109469102

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC1(CC)CCC1.I
InChIInChI=1S/C16H28N6.HI/c1-3-16(8-6-9-16)12-19-15(17-4-2)18-11-14-21-20-13-7-5-10-22(13)14;/h3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyMQFFUVGXBLCNNE-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.48
Rot. Bonds6

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 109469102) has the molecular formula C16H29IN6 and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID109469102
Molecular FormulaC16H29IN6
Molecular Weight432.35 g/mol
Exact Mass432.15
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC1(CC)CCC1.I
InChIInChI=1S/C16H28N6.HI/c1-3-16(8-6-9-16)12-19-15(17-4-2)18-11-14-21-20-13-7-5-10-22(13)14;/h3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyMQFFUVGXBLCNNE-UHFFFAOYSA-N
XLogP2.48
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109470126
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469817
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465
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
N-tert-butyl-2-[[N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111020318
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)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 75423828
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
1-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637430
1-ethyl-3-(2-methylsulfanylethyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111343803
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111020141
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111020209

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-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide (CID 109469102) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCC2)NCC1(CC)CCC1.I.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is MQFFUVGXBLCNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6.HI/c1-3-16(8-6-9-16)12-19-15(17-4-2)18-11-14-21-20-13-7-5-10-22(13)14;/h3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.48, 6 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-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109469102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).