1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C22H39IN4O2 — CID 111971815

About 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971815) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111971815
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCOCCC(C)C.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-15-28-14-11-18(2)3)25-16-19-10-13-26(17-19)20-8-6-7-9-21(20)27-4;/h6-9,18-19H,5,10-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: DKGJQZGHGMROQU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971815) is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCOCCC(C)C.I.

What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?

The InChIKey is DKGJQZGHGMROQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-15-28-14-11-18(2)3)25-16-19-10-13-26(17-19)20-8-6-7-9-21(20)27-4;/h6-9,18-19H,5,10-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).