3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C21H34IN5OS — CID 109420897

About 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109420897) has the molecular formula C21H34IN5OS and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109420897
• Molecular Formula: C21H34IN5OS
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N/C)N(C)Cc1csc(C)n1)c1cccc(OC)c1.I
• InChI: InChI=1S/C21H33N5OS.HI/c1-7-26(8-2)20(17-10-9-11-19(12-17)27-6)13-23-21(22-4)25(5)14-18-15-28-16(3)24-18;/h9-12,15,20H,7-8,13-14H2,1-6H3,(H,22,23);1H
• InChIKey: QKBRSMINPJOKKZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109420897) is 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)N(C)Cc1csc(C)n1)c1cccc(OC)c1.I.

What is the InChIKey of 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is QKBRSMINPJOKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS.HI/c1-7-26(8-2)20(17-10-9-11-19(12-17)27-6)13-23-21(22-4)25(5)14-18-15-28-16(3)24-18;/h9-12,15,20H,7-8,13-14H2,1-6H3,(H,22,23);1H.

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

3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).