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

C22H40IN5O2 — CID 111313813

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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313813) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111313813
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(OC)cc1)N(C)C.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-7-23-21(25-17-22(2,3)27-12-14-29-15-13-27)24-16-20(26(4)5)18-8-10-19(28-6)11-9-18;/h8-11,20H,7,12-17H2,1-6H3,(H2,23,24,25);1H
• InChIKey: UJXQAPLKXCQVRU-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.58
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]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111313813) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

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

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

The InChIKey is UJXQAPLKXCQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-7-23-21(25-17-22(2,3)27-12-14-29-15-13-27)24-16-20(26(4)5)18-8-10-19(28-6)11-9-18;/h8-11,20H,7,12-17H2,1-6H3,(H2,23,24,25);1H.

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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.58, 9 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]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).