1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

C21H35F2IN4O2 — CID 111693487

About 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111693487) has the molecular formula C21H35F2IN4O2 and a molecular weight of 540.44 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111693487
• Molecular Formula: C21H35F2IN4O2
• Molecular Weight: 540.44 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCCCOCCOCCN/C(=N\C)NCC1CCN(c2ccc(F)c(F)c2)C1.I
• InChI: InChI=1S/C21H34F2N4O2.HI/c1-3-4-10-28-12-13-29-11-8-25-21(24-2)26-15-17-7-9-27(16-17)18-5-6-19(22)20(23)14-18;/h5-6,14,17H,3-4,7-13,15-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: QFNDNTKEQOUMRO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	3.41
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-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111693487) is 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is CCCCOCCOCCN/C(=N\C)NCC1CCN(c2ccc(F)c(F)c2)C1.I.

What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is QFNDNTKEQOUMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N4O2.HI/c1-3-4-10-28-12-13-29-11-8-25-21(24-2)26-15-17-7-9-27(16-17)18-5-6-19(22)20(23)14-18;/h5-6,14,17H,3-4,7-13,15-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.44 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).