1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C25H39IN6O — CID 111322301

About 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111322301) has the molecular formula C25H39IN6O and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111322301
• Molecular Formula: C25H39IN6O
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.22
• IUPAC Name: 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C25H38N6O.HI/c1-3-26-25(29-17-9-8-16-28-24-14-6-7-15-27-24)30-20-22(31-18-10-11-19-31)21-12-4-5-13-23(21)32-2;/h4-7,12-15,22H,3,8-11,16-20H2,1-2H3,(H,27,28)(H2,26,29,30);1H
• InChIKey: CNVBLPJCJFYRGW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 73.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111322301) is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCCCNc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is CNVBLPJCJFYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O.HI/c1-3-26-25(29-17-9-8-16-28-24-14-6-7-15-27-24)30-20-22(31-18-10-11-19-31)21-12-4-5-13-23(21)32-2;/h4-7,12-15,22H,3,8-11,16-20H2,1-2H3,(H,27,28)(H2,26,29,30);1H.

What are the key properties of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111322301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).