1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C21H26ClIN4O — CID 111175270

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111175270) has the molecular formula C21H26ClIN4O and a molecular weight of 512.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111175270
• Molecular Formula: C21H26ClIN4O
• Molecular Weight: 512.82 g/mol
• Exact Mass: 512.08
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCCC2=O)cc1)NCc1ccccc1Cl.I
• InChI: InChI=1S/C21H25ClN4O.HI/c1-23-21(25-15-17-6-2-3-7-19(17)22)24-14-16-9-11-18(12-10-16)26-13-5-4-8-20(26)27;/h2-3,6-7,9-12H,4-5,8,13-15H2,1H3,(H2,23,24,25);1H
• InChIKey: PVICARGNZKUIPD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.82
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111175270) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCCC2=O)cc1)NCc1ccccc1Cl.I.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PVICARGNZKUIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O.HI/c1-23-21(25-15-17-6-2-3-7-19(17)22)24-14-16-9-11-18(12-10-16)26-13-5-4-8-20(26)27;/h2-3,6-7,9-12H,4-5,8,13-15H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.82 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111175270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).