1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C22H38IN5O2 — CID 111929250

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929250) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111929250
• Molecular Formula: C22H38IN5O2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCCC1)NCC(c1cccc(OC)c1)N(CC)CC.I
• InChI: InChI=1S/C22H37N5O2.HI/c1-5-23-22(25-17-21(28)27-13-8-9-14-27)24-16-20(26(6-2)7-3)18-11-10-12-19(15-18)29-4;/h10-12,15,20H,5-9,13-14,16-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XMADBGKGHFFNTH-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929250) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCC(c1cccc(OC)c1)N(CC)CC.I.

What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is XMADBGKGHFFNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-5-23-22(25-17-21(28)27-13-8-9-14-27)24-16-20(26(6-2)7-3)18-11-10-12-19(15-18)29-4;/h10-12,15,20H,5-9,13-14,16-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).