1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide

C20H37IN6 — CID 119158516

About 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide

1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide (PubChem CID 119158516) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide
• PubChem CID: 119158516
• Molecular Formula: C20H37IN6
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.21
• IUPAC Name: 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCc2nnc(C)n2C1)NC1CCCC(C(C)C)C1.I
• InChI: InChI=1S/C20H36N6.HI/c1-5-21-20(23-18-8-6-7-17(11-18)14(2)3)22-12-16-9-10-19-25-24-15(4)26(19)13-16;/h14,16-18H,5-13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: RXLGQFYBDOXFMT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide (CID 119158516) is 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC1CCc2nnc(C)n2C1)NC1CCCC(C(C)C)C1.I.

What is the InChIKey of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide?

The InChIKey is RXLGQFYBDOXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-5-21-20(23-18-8-6-7-17(11-18)14(2)3)22-12-16-9-10-19-25-24-15(4)26(19)13-16;/h14,16-18H,5-13H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide?

1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(3-propan-2-ylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 119158516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).