1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C23H42IN5O2 — CID 111934890

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111934890) has the molecular formula C23H42IN5O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• PubChem CID: 111934890
• Molecular Formula: C23H42IN5O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC(c1ccc(OC)cc1)N(C)C)NCC(CC(C)C)N1CCOCC1.I
• InChI: InChI=1S/C23H41N5O2.HI/c1-18(2)15-20(28-11-13-30-14-12-28)16-25-23(24-3)26-17-22(27(4)5)19-7-9-21(29-6)10-8-19;/h7-10,18,20,22H,11-17H2,1-6H3,(H2,24,25,26);1H
• InChIKey: LVIAKURGWWXSLS-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	2.83
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-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111934890) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCC(c1ccc(OC)cc1)N(C)C)NCC(CC(C)C)N1CCOCC1.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The InChIKey is LVIAKURGWWXSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2.HI/c1-18(2)15-20(28-11-13-30-14-12-28)16-25-23(24-3)26-17-22(27(4)5)19-7-9-21(29-6)10-8-19;/h7-10,18,20,22H,11-17H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 547.53 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).