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

C22H35IN6O2 — CID 111924654

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111924654) has the molecular formula C22H35IN6O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111924654
• Molecular Formula: C22H35IN6O2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1cnn(C)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C22H34N6O2.HI/c1-5-23-22(24-9-6-7-17-14-25-27(2)15-17)26-18-8-10-28(16-18)19-11-20(29-3)13-21(12-19)30-4;/h11-15,18H,5-10,16H2,1-4H3,(H2,23,24,26);1H
• InChIKey: UZIVLNSZTSYHSX-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 75.94 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	542.47
LogP ≤ 5	2.82
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-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111924654) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)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-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is UZIVLNSZTSYHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2.HI/c1-5-23-22(24-9-6-7-17-14-25-27(2)15-17)26-18-8-10-28(16-18)19-11-20(29-3)13-21(12-19)30-4;/h11-15,18H,5-10,16H2,1-4H3,(H2,23,24,26);1H.

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 542.47 g/mol, XLogP of 2.82, 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-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111924654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).