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

C23H33ClIN5 — CID 109404820

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

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109404820) has the molecular formula C23H33ClIN5 and a molecular weight of 541.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109404820
• Molecular Formula: C23H33ClIN5
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1ccncc1C)NC1CCN(Cc2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C23H32ClN5.HI/c1-3-26-23(27-13-9-20-8-12-25-16-18(20)2)28-22-10-14-29(15-11-22)17-19-4-6-21(24)7-5-19;/h4-8,12,16,22H,3,9-11,13-15,17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: LSEJLNOBFLNFAY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	4.42
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-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109404820) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NC1CCN(Cc2ccc(Cl)cc2)CC1.I.

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

The InChIKey is LSEJLNOBFLNFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5.HI/c1-3-26-23(27-13-9-20-8-12-25-16-18(20)2)28-22-10-14-29(15-11-22)17-19-4-6-21(24)7-5-19;/h4-8,12,16,22H,3,9-11,13-15,17H2,1-2H3,(H2,26,27,28);1H.

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

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 541.91 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109404820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).