1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H29ClIN5 — CID 111131703

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111131703) has the molecular formula C21H29ClIN5 and a molecular weight of 513.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111131703
• Molecular Formula: C21H29ClIN5
• Molecular Weight: 513.86 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Cl)cc1)NCc1ccc(N2CCC(C)CC2)nc1.I
• InChI: InChI=1S/C21H28ClN5.HI/c1-16-9-11-27(12-10-16)20-8-5-18(14-24-20)15-26-21(23-2)25-13-17-3-6-19(22)7-4-17;/h3-8,14,16H,9-13,15H2,1-2H3,(H2,23,25,26);1H
• InChIKey: DFIVCIDQPFYLMA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111131703) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1ccc(N2CCC(C)CC2)nc1.I.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is DFIVCIDQPFYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5.HI/c1-16-9-11-27(12-10-16)20-8-5-18(14-24-20)15-26-21(23-2)25-13-17-3-6-19(22)7-4-17;/h3-8,14,16H,9-13,15H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 513.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111131703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).