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

C21H38IN5O2 — CID 111021664

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

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111021664) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111021664
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCOCC1)NCC(c1ccccc1OC)N(C)C.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-6-22-21(23-15-17(2)26-11-13-28-14-12-26)24-16-19(25(3)4)18-9-7-8-10-20(18)27-5;/h7-10,17,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: VHDYEFVZNYTIOA-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.19
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-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111021664) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCC(c1ccccc1OC)N(C)C.I.

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

The InChIKey is VHDYEFVZNYTIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-6-22-21(23-15-17(2)26-11-13-28-14-12-26)24-16-19(25(3)4)18-9-7-8-10-20(18)27-5;/h7-10,17,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H.

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

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.19, 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-(2-methoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).