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

C23H42IN5O2 — CID 111314687

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

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111314687) has the molecular formula C23H42IN5O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111314687
• Molecular Formula: C23H42IN5O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N/C)NCC(C)(C)N1CCOCC1)c1cccc(OC)c1.I
• InChI: InChI=1S/C23H41N5O2.HI/c1-7-27(8-2)21(19-10-9-11-20(16-19)29-6)17-25-22(24-5)26-18-23(3,4)28-12-14-30-15-13-28;/h9-11,16,21H,7-8,12-15,17-18H2,1-6H3,(H2,24,25,26);1H
• InChIKey: ORWXOBVFURNBSB-UHFFFAOYSA-N
• XLogP: 2.97
• 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	2.97
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-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111314687) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCC(C)(C)N1CCOCC1)c1cccc(OC)c1.I.

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

The InChIKey is ORWXOBVFURNBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2.HI/c1-7-27(8-2)21(19-10-9-11-20(16-19)29-6)17-25-22(24-5)26-18-23(3,4)28-12-14-30-15-13-28;/h9-11,16,21H,7-8,12-15,17-18H2,1-6H3,(H2,24,25,26);1H.

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

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 547.53 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111314687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).