1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C22H34IN5O2S — CID 111925470

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111925470) has the molecular formula C22H34IN5O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111925470
• Molecular Formula: C22H34IN5O2S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.15
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc(C)cs1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C22H33N5O2S.HI/c1-5-23-22(24-9-6-7-21-25-16(2)15-30-21)26-17-8-10-27(14-17)18-11-19(28-3)13-20(12-18)29-4;/h11-13,15,17H,5-10,14H2,1-4H3,(H2,23,24,26);1H
• InChIKey: NDDZFUABJDNRSP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111925470) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)cs1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is NDDZFUABJDNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S.HI/c1-5-23-22(24-9-6-7-21-25-16(2)15-30-21)26-17-8-10-27(14-17)18-11-19(28-3)13-20(12-18)29-4;/h11-13,15,17H,5-10,14H2,1-4H3,(H2,23,24,26);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 559.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111925470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).