1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C23H31ClIN7 — CID 111323955

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111323955) has the molecular formula C23H31ClIN7 and a molecular weight of 567.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111323955
• Molecular Formula: C23H31ClIN7
• Molecular Weight: 567.91 g/mol
• Exact Mass: 567.14
• IUPAC Name: 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2)nc1)c1ccccc1Cl.I
• InChI: InChI=1S/C23H30ClN7.HI/c1-4-30(5-2)21(19-8-6-7-9-20(19)24)16-29-23(25-3)28-15-18-10-11-22(27-14-18)31-13-12-26-17-31;/h6-14,17,21H,4-5,15-16H2,1-3H3,(H2,25,28,29);1H
• InChIKey: YAOMCULHZGWARW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.91
LogP ≤ 5	4.29
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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111323955) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1ccc(-n2ccnc2)nc1)c1ccccc1Cl.I.

What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is YAOMCULHZGWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7.HI/c1-4-30(5-2)21(19-8-6-7-9-20(19)24)16-29-23(25-3)28-15-18-10-11-22(27-14-18)31-13-12-26-17-31;/h6-14,17,21H,4-5,15-16H2,1-3H3,(H2,25,28,29);1H.

What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 567.91 g/mol, XLogP of 4.29, 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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).