1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide

C19H32F2IN5O — CID 111920908

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111920908) has the molecular formula C19H32F2IN5O and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111920908
• Molecular Formula: C19H32F2IN5O
• Molecular Weight: 511.40 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN(C)CCOC)NC1CCN(c2ccc(F)cc2F)C1.I
• InChI: InChI=1S/C19H31F2N5O.HI/c1-4-22-19(23-8-10-25(2)11-12-27-3)24-16-7-9-26(14-16)18-6-5-15(20)13-17(18)21;/h5-6,13,16H,4,7-12,14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: IEOVCLCKMAEVER-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	2.29
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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111920908) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCN(C)CCOC)NC1CCN(c2ccc(F)cc2F)C1.I.

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

The InChIKey is IEOVCLCKMAEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N5O.HI/c1-4-22-19(23-8-10-25(2)11-12-27-3)24-16-7-9-26(14-16)18-6-5-15(20)13-17(18)21;/h5-6,13,16H,4,7-12,14H2,1-3H3,(H2,22,23,24);1H.

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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111920908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).