1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H34F2IN5O — CID 111797142

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797142) has the molecular formula C24H34F2IN5O and a molecular weight of 573.47 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111797142
• Molecular Formula: C24H34F2IN5O
• Molecular Weight: 573.47 g/mol
• Exact Mass: 573.18
• IUPAC Name: 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CCOCC1)NCC(c1c(F)cccc1F)N(C)C.I
• InChI: InChI=1S/C24H33F2N5O.HI/c1-27-24(29-16-22(30(2)3)23-20(25)9-6-10-21(23)26)28-15-18-7-4-5-8-19(18)17-31-11-13-32-14-12-31;/h4-10,22H,11-17H2,1-3H3,(H2,27,28,29);1H
• InChIKey: GXQNNUBENSQQOF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	3.38
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-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111797142) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CCOCC1)NCC(c1c(F)cccc1F)N(C)C.I.

What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is GXQNNUBENSQQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O.HI/c1-27-24(29-16-22(30(2)3)23-20(25)9-6-10-21(23)26)28-15-18-7-4-5-8-19(18)17-31-11-13-32-14-12-31;/h4-10,22H,11-17H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 573.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).