1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C24H38F2IN5O — CID 111003268

About 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003268) has the molecular formula C24H38F2IN5O and a molecular weight of 577.50 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111003268
• Molecular Formula: C24H38F2IN5O
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.21
• IUPAC Name: 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)NCC1(N2CCOCC2)CCCCC1.I
• InChI: InChI=1S/C24H37F2N5O.HI/c1-27-23(29-18-24(8-3-2-4-9-24)31-11-13-32-14-12-31)28-16-19-7-10-30(17-19)20-5-6-21(25)22(26)15-20;/h5-6,15,19H,2-4,7-14,16-18H2,1H3,(H2,27,28,29);1H
• InChIKey: DMJGGJGMCFISJK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	3.61
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-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003268) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)NCC1(N2CCOCC2)CCCCC1.I.

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

The InChIKey is DMJGGJGMCFISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2N5O.HI/c1-27-23(29-18-24(8-3-2-4-9-24)31-11-13-32-14-12-31)28-16-19-7-10-30(17-19)20-5-6-21(25)22(26)15-20;/h5-6,15,19H,2-4,7-14,16-18H2,1H3,(H2,27,28,29);1H.

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).