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

C20H36IN7 — CID 111020356

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111020356) has the molecular formula C20H36IN7 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111020356
• Molecular Formula: C20H36IN7
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCC2)NCC1(N2CCCCC2)CCCCC1.I
• InChI: InChI=1S/C20H35N7.HI/c1-21-19(22-15-18-25-24-17-9-8-14-27(17)18)23-16-20(10-4-2-5-11-20)26-12-6-3-7-13-26;/h2-16H2,1H3,(H2,21,22,23);1H
• InChIKey: NUZCXBBJRICJGN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111020356) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCC2)NCC1(N2CCCCC2)CCCCC1.I.

What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is NUZCXBBJRICJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7.HI/c1-21-19(22-15-18-25-24-17-9-8-14-27(17)18)23-16-20(10-4-2-5-11-20)26-12-6-3-7-13-26;/h2-16H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111020356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).