2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H30ClIN6 — CID 111999842

About 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111999842) has the molecular formula C19H30ClIN6 and a molecular weight of 504.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111999842
• Molecular Formula: C19H30ClIN6
• Molecular Weight: 504.85 g/mol
• Exact Mass: 504.13
• IUPAC Name: 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)NCCCn1cccn1.I
• InChI: InChI=1S/C19H29ClN6.HI/c1-4-21-19(22-11-5-13-26-14-6-12-24-26)23-15-18(25(2)3)16-7-9-17(20)10-8-16;/h6-10,12,14,18H,4-5,11,13,15H2,1-3H3,(H2,21,22,23);1H
• InChIKey: SMUDSDYKHAOMIC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.85
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111999842) is 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)NCCCn1cccn1.I.

What is the InChIKey of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is SMUDSDYKHAOMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6.HI/c1-4-21-19(22-11-5-13-26-14-6-12-24-26)23-15-18(25(2)3)16-7-9-17(20)10-8-16;/h6-10,12,14,18H,4-5,11,13,15H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 504.85 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111999842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).