1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H28ClIN4O — CID 111294598

About 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111294598) has the molecular formula C22H28ClIN4O and a molecular weight of 526.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111294598
• Molecular Formula: C22H28ClIN4O
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.10
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccccc1Cl.I
• InChI: InChI=1S/C22H27ClN4O.HI/c1-24-22(26(2)16-19-9-3-4-10-20(19)23)25-14-17-7-5-8-18(13-17)15-27-12-6-11-21(27)28;/h3-5,7-10,13H,6,11-12,14-16H2,1-2H3,(H,24,25);1H
• InChIKey: CBIFBUAXQBYQFA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 47.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111294598) is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccccc1Cl.I.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is CBIFBUAXQBYQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O.HI/c1-24-22(26(2)16-19-9-3-4-10-20(19)23)25-14-17-7-5-8-18(13-17)15-27-12-6-11-21(27)28;/h3-5,7-10,13H,6,11-12,14-16H2,1-2H3,(H,24,25);1H.

What are the key properties of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.85 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).