1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C19H30ClIN6O — CID 111602310

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111602310) has the molecular formula C19H30ClIN6O and a molecular weight of 520.85 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111602310
• Molecular Formula: C19H30ClIN6O
• Molecular Weight: 520.85 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1noc(C)n1)NCC(c1ccccc1Cl)N(CC)CC.I
• InChI: InChI=1S/C19H29ClN6O.HI/c1-5-21-19(23-13-18-24-14(4)27-25-18)22-12-17(26(6-2)7-3)15-10-8-9-11-16(15)20;/h8-11,17H,5-7,12-13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: DMTDSJUKLVBAEO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.85
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111602310) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCC(c1ccccc1Cl)N(CC)CC.I.

What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is DMTDSJUKLVBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6O.HI/c1-5-21-19(23-13-18-24-14(4)27-25-18)22-12-17(26(6-2)7-3)15-10-8-9-11-16(15)20;/h8-11,17H,5-7,12-13H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 520.85 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).