1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

C20H30ClIN4O — CID 109395222

About 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109395222) has the molecular formula C20H30ClIN4O and a molecular weight of 504.84 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109395222
• Molecular Formula: C20H30ClIN4O
• Molecular Weight: 504.84 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCC1=CCOCC1)NC1CCCN(c2ccccc2Cl)C1.I
• InChI: InChI=1S/C20H29ClN4O.HI/c1-22-20(23-11-8-16-9-13-26-14-10-16)24-17-5-4-12-25(15-17)19-7-3-2-6-18(19)21;/h2-3,6-7,9,17H,4-5,8,10-15H2,1H3,(H2,22,23,24);1H
• InChIKey: WNWJYUBPJWXZLS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.84
LogP ≤ 5	3.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109395222) is 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)NC1CCCN(c2ccccc2Cl)C1.I.

What is the InChIKey of 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is WNWJYUBPJWXZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O.HI/c1-22-20(23-11-8-16-9-13-26-14-10-16)24-17-5-4-12-25(15-17)19-7-3-2-6-18(19)21;/h2-3,6-7,9,17H,4-5,8,10-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109395222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).