1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C20H36IN5O — CID 111717593

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111717593) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111717593
• Molecular Formula: C20H36IN5O
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCOC(CCN/C(=N\C)NCc1ccc(N2CCCC2)nc1)C(C)C.I
• InChI: InChI=1S/C20H35N5O.HI/c1-5-26-18(16(2)3)10-11-22-20(21-4)24-15-17-8-9-19(23-14-17)25-12-6-7-13-25;/h8-9,14,16,18H,5-7,10-13,15H2,1-4H3,(H2,21,22,24);1H
• InChIKey: GGUMMXZPEOWVGW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111717593) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccc(N2CCCC2)nc1)C(C)C.I.

What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is GGUMMXZPEOWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-5-26-18(16(2)3)10-11-22-20(21-4)24-15-17-8-9-19(23-14-17)25-12-6-7-13-25;/h8-9,14,16,18H,5-7,10-13,15H2,1-4H3,(H2,21,22,24);1H.

What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111717593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).