1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H32IN5O2 — CID 111925176

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111925176) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111925176
• Molecular Formula: C22H32IN5O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1ccccn1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C22H31N5O2.HI/c1-4-23-22(25-11-8-17-7-5-6-10-24-17)26-18-9-12-27(16-18)19-13-20(28-2)15-21(14-19)29-3;/h5-7,10,13-15,18H,4,8-9,11-12,16H2,1-3H3,(H2,23,25,26);1H
• InChIKey: BWIVERWKFKIRFS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	3.09
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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111925176) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccccn1)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-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is BWIVERWKFKIRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-4-23-22(25-11-8-17-7-5-6-10-24-17)26-18-9-12-27(16-18)19-13-20(28-2)15-21(14-19)29-3;/h5-7,10,13-15,18H,4,8-9,11-12,16H2,1-3H3,(H2,23,25,26);1H.

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111925176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).