2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C24H33IN4O — CID 111721450

About 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721450) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111721450
• Molecular Formula: C24H33IN4O
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: CC1CN(Cc2cccc(C/N=C(\N)Nc3cccc4c3CCCC4)c2)CCO1.I
• InChI: InChI=1S/C24H32N4O.HI/c1-18-16-28(12-13-29-18)17-20-7-4-6-19(14-20)15-26-24(25)27-23-11-5-9-21-8-2-3-10-22(21)23;/h4-7,9,11,14,18H,2-3,8,10,12-13,15-17H2,1H3,(H3,25,26,27);1H
• InChIKey: LQSOHMDQXSDYTG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 62.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721450) is 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is CC1CN(Cc2cccc(C/N=C(\N)Nc3cccc4c3CCCC4)c2)CCO1.I.

What is the InChIKey of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The InChIKey is LQSOHMDQXSDYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-18-16-28(12-13-29-18)17-20-7-4-6-19(14-20)15-26-24(25)27-23-11-5-9-21-8-2-3-10-22(21)23;/h4-7,9,11,14,18H,2-3,8,10,12-13,15-17H2,1H3,(H3,25,26,27);1H.

What are the key properties of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).