2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C21H35IN4O2 — CID 109462515

About 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109462515) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 109462515
• Molecular Formula: C21H35IN4O2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(C2CC2)C1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-15-17-10-11-25(16-17)19-8-9-19)24-18-6-4-7-20(14-18)27-13-5-12-26-2;/h4,6-7,14,17,19H,3,5,8-13,15-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: AXJAVKJWWWWOBU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109462515) is 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C2CC2)C1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The InChIKey is AXJAVKJWWWWOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-15-17-10-11-25(16-17)19-8-9-19)24-18-6-4-7-20(14-18)27-13-5-12-26-2;/h4,6-7,14,17,19H,3,5,8-13,15-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109462515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).