1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide

C20H32ClIN4O2 — CID 109462963

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109462963) has the molecular formula C20H32ClIN4O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109462963
• Molecular Formula: C20H32ClIN4O2
• Molecular Weight: 522.86 g/mol
• Exact Mass: 522.13
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(CO)CCOCC1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C20H31ClN4O2.HI/c1-2-22-19(23-14-20(15-26)7-10-27-11-8-20)24-17-6-9-25(13-17)18-5-3-4-16(21)12-18;/h3-5,12,17,26H,2,6-11,13-15H2,1H3,(H2,22,23,24);1H
• InChIKey: DBYNIFPICAYYJN-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.86
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 109462963) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CO)CCOCC1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is DBYNIFPICAYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2.HI/c1-2-22-19(23-14-20(15-26)7-10-27-11-8-20)24-17-6-9-25(13-17)18-5-3-4-16(21)12-18;/h3-5,12,17,26H,2,6-11,13-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 522.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109462963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).