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

C23H36IN5O2S — CID 111925448

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111925448) has the molecular formula C23H36IN5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111925448
• Molecular Formula: C23H36IN5O2S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.16
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(CC)c(C)s1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C23H35N5O2S.HI/c1-6-21-16(3)31-22(27-21)8-10-25-23(24-7-2)26-17-9-11-28(15-17)18-12-19(29-4)14-20(13-18)30-5;/h12-14,17H,6-11,15H2,1-5H3,(H2,24,25,26);1H
• InChIKey: VAHMERCMMNCPAH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111925448) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(CC)c(C)s1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

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

The InChIKey is VAHMERCMMNCPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S.HI/c1-6-21-16(3)31-22(27-21)8-10-25-23(24-7-2)26-17-9-11-28(15-17)18-12-19(29-4)14-20(13-18)30-5;/h12-14,17H,6-11,15H2,1-5H3,(H2,24,25,26);1H.

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 4.03, 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-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111925448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).