1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C25H39IN6O — CID 111964100

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111964100) has the molecular formula C25H39IN6O and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111964100
• Molecular Formula: C25H39IN6O
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.22
• IUPAC Name: 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N\C)NCc1ccnc(N2CCOC(C)C2)c1)c1ccccc1.I
• InChI: InChI=1S/C25H38N6O.HI/c1-5-30(6-2)23(22-10-8-7-9-11-22)18-29-25(26-4)28-17-21-12-13-27-24(16-21)31-14-15-32-20(3)19-31;/h7-13,16,20,23H,5-6,14-15,17-19H2,1-4H3,(H2,26,28,29);1H
• InChIKey: RNOWWKOEQSWCQV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.67
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-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111964100) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1ccnc(N2CCOC(C)C2)c1)c1ccccc1.I.

What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is RNOWWKOEQSWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O.HI/c1-5-30(6-2)23(22-10-8-7-9-11-22)18-29-25(26-4)28-17-21-12-13-27-24(16-21)31-14-15-32-20(3)19-31;/h7-13,16,20,23H,5-6,14-15,17-19H2,1-4H3,(H2,26,28,29);1H.

What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111964100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).