1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C21H29IN4O — CID 111773093

About 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111773093) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111773093
• Molecular Formula: C21H29IN4O
• Molecular Weight: 480.39 g/mol
• Exact Mass: 480.14
• IUPAC Name: 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCc1ccccn1.I
• InChI: InChI=1S/C21H28N4O.HI/c1-2-22-21(24-14-12-17-8-5-6-13-23-17)25-15-19-18-9-4-3-7-16(18)10-11-20(19)26;/h5-6,8,10-11,13,26H,2-4,7,9,12,14-15H2,1H3,(H2,22,24,25);1H
• InChIKey: KVGQLYQKTRBGOI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 69.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111773093) is 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is KVGQLYQKTRBGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-2-22-21(24-14-12-17-8-5-6-13-23-17)25-15-19-18-9-4-3-7-16(18)10-11-20(19)26;/h5-6,8,10-11,13,26H,2-4,7,9,12,14-15H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111773093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).